Entering Link 1 = C:\G09W\l1.exe PID= 5096. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Cis-butadiene\Diel s_Alder_ts_opt_guess.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 scrf geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,70=2201,71=2,72=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,70=2205,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ Diels_Alder_TS_opt_guess ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.69374 0.50244 0.20781 C 0.08671 1.58541 0.20204 H -0.37203 2.59124 0.20205 C 1.53617 1.58541 0.20208 C 2.31447 0.50076 0.20208 H 1.99491 2.59124 0.20211 C 0.04488 -0.07077 -1.78364 C 1.54298 -0.06909 -1.77783 H -0.31005 0.62907 -2.51106 H -0.31005 -1.05023 -2.02771 H 1.89711 -1.048 -2.02529 H 1.89711 0.62849 -2.50781 H 3.35712 0.7406 0.18569 H 2.04771 -0.19898 0.96634 H -0.41917 -0.1996 0.96719 H -1.73583 0.74522 0.20689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3349 calculate D2E/DX2 analytically ! ! R2 R(1,7) 2.2 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1055 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.4495 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.335 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.1055 calculate D2E/DX2 analytically ! ! R9 R(5,8) 2.2 calculate D2E/DX2 analytically ! ! R10 R(5,13) 1.07 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.07 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4981 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.07 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.07 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.07 calculate D2E/DX2 analytically ! ! R16 R(8,12) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 90.6402 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 112.6636 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 112.6636 calculate D2E/DX2 analytically ! ! A4 A(7,1,15) 112.6636 calculate D2E/DX2 analytically ! ! A5 A(7,1,16) 112.6636 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 113.5408 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.704 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 125.7784 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 114.5169 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 125.6618 calculate D2E/DX2 analytically ! ! A11 A(2,4,6) 114.5169 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 119.8213 calculate D2E/DX2 analytically ! ! A13 A(4,5,8) 90.3443 calculate D2E/DX2 analytically ! ! A14 A(4,5,13) 112.7049 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 112.7049 calculate D2E/DX2 analytically ! ! A16 A(8,5,13) 112.7049 calculate D2E/DX2 analytically ! ! A17 A(8,5,14) 112.7049 calculate D2E/DX2 analytically ! ! A18 A(13,5,14) 113.607 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 109.3863 calculate D2E/DX2 analytically ! ! A20 A(1,7,9) 109.4882 calculate D2E/DX2 analytically ! ! A21 A(1,7,10) 109.4882 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 109.4882 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 109.4882 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.4882 calculate D2E/DX2 analytically ! ! A25 A(5,8,7) 110.7599 calculate D2E/DX2 analytically ! ! A26 A(5,8,11) 109.2108 calculate D2E/DX2 analytically ! ! A27 A(5,8,12) 109.2108 calculate D2E/DX2 analytically ! ! A28 A(7,8,11) 109.2108 calculate D2E/DX2 analytically ! ! A29 A(7,8,12) 109.2108 calculate D2E/DX2 analytically ! ! A30 A(11,8,12) 109.2158 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 115.2752 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,4) -65.0466 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -129.7478 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,4) 49.9305 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 0.2981 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,4) 179.9764 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) 51.3398 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) -68.6394 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,10) 171.319 calculate D2E/DX2 analytically ! ! D10 D(15,1,7,8) -63.6372 calculate D2E/DX2 analytically ! ! D11 D(15,1,7,9) 176.3836 calculate D2E/DX2 analytically ! ! D12 D(15,1,7,10) 56.342 calculate D2E/DX2 analytically ! ! D13 D(16,1,7,8) 166.3169 calculate D2E/DX2 analytically ! ! D14 D(16,1,7,9) 46.3377 calculate D2E/DX2 analytically ! ! D15 D(16,1,7,10) -73.7039 calculate D2E/DX2 analytically ! ! D16 D(1,2,4,5) 0.3077 calculate D2E/DX2 analytically ! ! D17 D(1,2,4,6) -179.6931 calculate D2E/DX2 analytically ! ! D18 D(3,2,4,5) -179.9995 calculate D2E/DX2 analytically ! ! D19 D(3,2,4,6) -0.0003 calculate D2E/DX2 analytically ! ! D20 D(2,4,5,8) 64.153 calculate D2E/DX2 analytically ! ! D21 D(2,4,5,13) 179.0464 calculate D2E/DX2 analytically ! ! D22 D(2,4,5,14) -50.7404 calculate D2E/DX2 analytically ! ! D23 D(6,4,5,8) -115.8462 calculate D2E/DX2 analytically ! ! D24 D(6,4,5,13) -0.9528 calculate D2E/DX2 analytically ! ! D25 D(6,4,5,14) 129.2604 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,7) -51.3329 calculate D2E/DX2 analytically ! ! D27 D(4,5,8,11) -171.646 calculate D2E/DX2 analytically ! ! D28 D(4,5,8,12) 68.9803 calculate D2E/DX2 analytically ! ! D29 D(13,5,8,7) -166.2263 calculate D2E/DX2 analytically ! ! D30 D(13,5,8,11) 73.4606 calculate D2E/DX2 analytically ! ! D31 D(13,5,8,12) -45.9131 calculate D2E/DX2 analytically ! ! D32 D(14,5,8,7) 63.5605 calculate D2E/DX2 analytically ! ! D33 D(14,5,8,11) -56.7526 calculate D2E/DX2 analytically ! ! D34 D(14,5,8,12) -176.1263 calculate D2E/DX2 analytically ! ! D35 D(1,7,8,5) 0.0006 calculate D2E/DX2 analytically ! ! D36 D(1,7,8,11) 120.3137 calculate D2E/DX2 analytically ! ! D37 D(1,7,8,12) -120.3126 calculate D2E/DX2 analytically ! ! D38 D(9,7,8,5) 119.9798 calculate D2E/DX2 analytically ! ! D39 D(9,7,8,11) -119.7071 calculate D2E/DX2 analytically ! ! D40 D(9,7,8,12) -0.3334 calculate D2E/DX2 analytically ! ! D41 D(10,7,8,5) -119.9786 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,11) 0.3345 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,12) 119.7082 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693742 0.502436 0.207812 2 6 0 0.086713 1.585408 0.202044 3 1 0 -0.372030 2.591242 0.202046 4 6 0 1.536169 1.585408 0.202085 5 6 0 2.314470 0.500764 0.202082 6 1 0 1.994912 2.591242 0.202108 7 6 0 0.044881 -0.070766 -1.783639 8 6 0 1.542978 -0.069094 -1.777833 9 1 0 -0.310048 0.629075 -2.511065 10 1 0 -0.310048 -1.050232 -2.027708 11 1 0 1.897109 -1.048000 -2.025289 12 1 0 1.897109 0.628485 -2.507815 13 1 0 3.357116 0.740599 0.185689 14 1 0 2.047711 -0.198984 0.966341 15 1 0 -0.419165 -0.199601 0.967189 16 1 0 -1.735834 0.745219 0.206892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334905 0.000000 3 H 2.113444 1.105508 0.000000 4 C 2.478984 1.449456 2.157064 0.000000 5 C 3.008217 2.477772 3.404024 1.334993 0.000000 6 H 3.404703 2.157064 2.366942 1.105508 2.114761 7 C 2.200000 2.586039 3.347095 2.984954 3.069326 8 C 3.045053 2.962769 3.829434 2.580213 2.200000 9 H 2.748736 2.903954 3.348867 3.418226 3.776999 10 H 2.748736 3.475027 4.270361 3.914983 3.776989 11 H 3.755409 3.895303 4.832608 3.467897 2.744821 12 H 3.755400 3.396553 4.042865 2.896470 2.744821 13 H 4.057913 3.377796 4.163133 2.007441 1.070000 14 H 2.929662 2.759297 3.771559 2.007441 1.070000 15 H 1.070000 2.006892 2.894213 2.755898 2.923809 16 H 1.070000 2.006892 2.295166 3.378156 4.057676 6 7 8 9 10 6 H 0.000000 7 C 3.851246 0.000000 8 C 3.346909 1.498109 0.000000 9 H 4.065003 1.070000 2.111581 0.000000 10 H 4.852346 1.070000 2.111581 1.747486 0.000000 11 H 4.267897 2.108111 1.070000 2.814268 2.207160 12 H 3.347486 2.108111 1.070000 2.207160 2.814274 13 H 2.297988 3.937951 2.793227 4.553351 4.642660 14 H 2.893476 3.404432 2.793227 4.282179 3.904867 15 H 3.768544 2.792667 3.376711 3.577269 3.115266 16 H 4.162485 2.792667 3.918270 3.071423 3.201554 11 12 13 14 15 11 H 0.000000 12 H 1.744544 0.000000 13 H 3.196737 3.065803 0.000000 14 H 3.113416 3.574513 1.790747 0.000000 15 H 3.878122 4.257523 3.969259 2.466877 0.000000 16 H 4.625639 4.536687 5.092995 3.972844 1.790070 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276541 1.556801 0.512111 2 6 0 0.986696 0.874433 -0.389013 3 1 0 1.475284 1.411866 -1.222436 4 6 0 1.201498 -0.559019 -0.389622 5 6 0 0.716651 -1.419046 0.508978 6 1 0 1.826048 -0.928941 -1.223433 7 6 0 -1.563532 0.534526 -0.127485 8 6 0 -1.335873 -0.946183 -0.126275 9 1 0 -1.825134 0.854658 -1.114390 10 1 0 -2.358150 0.774065 0.547870 11 1 0 -2.027893 -1.408246 0.546411 12 1 0 -1.495758 -1.327787 -1.113045 13 1 0 0.990413 -2.432221 0.300578 14 1 0 0.916379 -1.119829 1.516688 15 1 0 0.551210 1.319869 1.518749 16 1 0 0.255717 2.607494 0.310834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0302929 3.8531409 2.3605114 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7561935579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.926 1.100 0.276541 1.556801 0.512111 2 C 2 1.926 1.100 0.986696 0.874433 -0.389013 3 H 3 1.443 1.100 1.475284 1.411866 -1.222436 4 C 4 1.926 1.100 1.201498 -0.559019 -0.389622 5 C 5 1.926 1.100 0.716651 -1.419046 0.508978 6 H 6 1.443 1.100 1.826048 -0.928941 -1.223433 7 C 7 1.926 1.100 -1.563532 0.534526 -0.127485 8 C 8 1.926 1.100 -1.335873 -0.946183 -0.126275 9 H 9 1.443 1.100 -1.825134 0.854658 -1.114390 10 H 10 1.443 1.100 -2.358150 0.774065 0.547870 11 H 11 1.443 1.100 -2.027893 -1.408246 0.546411 12 H 12 1.443 1.100 -1.495758 -1.327787 -1.113045 13 H 13 1.443 1.100 0.990413 -2.432221 0.300578 14 H 14 1.443 1.100 0.916379 -1.119829 1.516688 15 H 15 1.443 1.100 0.551210 1.319869 1.518749 16 H 16 1.443 1.100 0.255717 2.607494 0.310834 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=4857259. Error on total polarization charges = 0.00009 SCF Done: E(RAM1) = 0.212646618674 A.U. after 15 cycles Convg = 0.2028D-08 -V/T = 1.0100 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.72D-02 Max=1.27D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.69D-03 Max=4.34D-02 LinEq1: Iter= 2 NonCon= 48 RMS=6.63D-04 Max=5.05D-03 LinEq1: Iter= 3 NonCon= 48 RMS=8.47D-05 Max=6.49D-04 LinEq1: Iter= 4 NonCon= 48 RMS=1.34D-05 Max=1.47D-04 LinEq1: Iter= 5 NonCon= 15 RMS=2.08D-06 Max=2.12D-05 LinEq1: Iter= 6 NonCon= 0 RMS=3.48D-07 Max=3.00D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36225 -1.15834 -1.15228 -0.88905 -0.80881 Alpha occ. eigenvalues -- -0.68652 -0.62251 -0.56933 -0.53509 -0.51505 Alpha occ. eigenvalues -- -0.49296 -0.47302 -0.45918 -0.43326 -0.41951 Alpha occ. eigenvalues -- -0.34640 -0.30731 Alpha virt. eigenvalues -- 0.00828 0.01693 0.08399 0.15266 0.15478 Alpha virt. eigenvalues -- 0.16275 0.16807 0.17907 0.18215 0.18675 Alpha virt. eigenvalues -- 0.18802 0.19081 0.19133 0.19923 0.20287 Alpha virt. eigenvalues -- 0.21233 0.22049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.118179 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.187177 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.886017 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.186920 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.116401 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885815 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.207166 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.207790 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.908460 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.905756 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.906722 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909385 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.901618 0.000000 0.000000 0.000000 14 H 0.000000 0.885288 0.000000 0.000000 15 H 0.000000 0.000000 0.885812 0.000000 16 H 0.000000 0.000000 0.000000 0.901494 Mulliken atomic charges: 1 1 C -0.118179 2 C -0.187177 3 H 0.113983 4 C -0.186920 5 C -0.116401 6 H 0.114185 7 C -0.207166 8 C -0.207790 9 H 0.091540 10 H 0.094244 11 H 0.093278 12 H 0.090615 13 H 0.098382 14 H 0.114712 15 H 0.114188 16 H 0.098506 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.094516 2 C -0.073195 4 C -0.072735 5 C 0.096693 7 C -0.021382 8 C -0.023898 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.118179 2 C -0.187177 3 H 0.113983 4 C -0.186920 5 C -0.116401 6 H 0.114185 7 C -0.207166 8 C -0.207790 9 H 0.091540 10 H 0.094244 11 H 0.093278 12 H 0.090615 13 H 0.098382 14 H 0.114712 15 H 0.114188 16 H 0.098506 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.094516 2 C -0.073195 3 H 0.000000 4 C -0.072735 5 C 0.096693 6 H 0.000000 7 C -0.021382 8 C -0.023898 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0073 Y= -0.0111 Z= 0.1854 Tot= 0.1858 N-N= 1.407561935579D+02 E-N=-2.374267691744D+02 KE=-2.136790345001D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 60.569 -1.160 65.423 -2.312 -0.389 28.801 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011108914 -0.031376253 -0.022786331 2 6 0.110985112 0.075568310 0.005273106 3 1 0.000834829 0.001489000 -0.007799181 4 6 -0.111310628 0.075352889 0.004934784 5 6 0.010209427 -0.031185531 -0.022733829 6 1 -0.000764121 0.001390475 -0.007864105 7 6 0.078572638 -0.001993545 0.022594651 8 6 -0.077533607 -0.003259247 0.019473896 9 1 -0.021049185 0.027925457 0.002575127 10 1 -0.020117568 -0.022886080 0.015791340 11 1 0.020359140 -0.023259366 0.015846114 12 1 0.021305913 0.028280220 0.002496031 13 1 0.030251420 -0.008604276 -0.013382154 14 1 -0.007785332 -0.039457326 -0.000586678 15 1 0.007656355 -0.039474391 -0.000677627 16 1 -0.030505478 -0.008510336 -0.013155145 ------------------------------------------------------------------- Cartesian Forces: Max 0.111310628 RMS 0.036239997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085898420 RMS 0.020482521 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.13350 -0.00038 0.00103 0.00826 0.01074 Eigenvalues --- 0.01572 0.01681 0.02146 0.02468 0.02732 Eigenvalues --- 0.03259 0.03352 0.03442 0.03720 0.03730 Eigenvalues --- 0.03956 0.04484 0.04502 0.04996 0.05098 Eigenvalues --- 0.06681 0.06847 0.07163 0.10915 0.11917 Eigenvalues --- 0.12324 0.13476 0.14076 0.32937 0.35191 Eigenvalues --- 0.35467 0.38715 0.38844 0.39322 0.39362 Eigenvalues --- 0.41554 0.42229 0.42244 0.42968 0.47404 Eigenvalues --- 0.75326 0.76270 Eigenvectors required to have negative eigenvalues: R2 R9 R12 R6 R1 1 0.60683 0.60598 -0.21104 0.16133 -0.12674 R7 D22 D4 A13 A1 1 -0.12670 0.11447 -0.11327 -0.10963 -0.10820 RFO step: Lambda0=2.019188735D-02 Lambda=-1.00374225D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.04389321 RMS(Int)= 0.00160497 Iteration 2 RMS(Cart)= 0.00131909 RMS(Int)= 0.00098545 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00098545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52261 0.08577 0.00000 0.02698 0.02708 2.54969 R2 4.15740 -0.03862 0.00000 -0.09255 -0.09254 4.06486 R3 2.02201 0.02739 0.00000 0.01693 0.01693 2.03893 R4 2.02201 0.02779 0.00000 0.01811 0.01811 2.04011 R5 2.08911 0.00101 0.00000 -0.00181 -0.00181 2.08730 R6 2.73907 -0.07187 0.00000 -0.02663 -0.02610 2.71298 R7 2.52277 0.08590 0.00000 0.01524 0.01575 2.53852 R8 2.08911 0.00095 0.00000 0.00131 0.00131 2.09041 R9 4.15740 -0.03838 0.00000 0.18209 0.18171 4.33911 R10 2.02201 0.02776 0.00000 0.01698 0.01698 2.03899 R11 2.02201 0.02732 0.00000 0.01441 0.01441 2.03642 R12 2.83102 -0.04340 0.00000 -0.08909 -0.08960 2.74142 R13 2.02201 0.02350 0.00000 0.01846 0.01846 2.04047 R14 2.02201 0.02402 0.00000 0.01897 0.01897 2.04098 R15 2.02201 0.02435 0.00000 0.01599 0.01599 2.03799 R16 2.02201 0.02379 0.00000 0.01568 0.01568 2.03769 A1 1.58197 0.00398 0.00000 0.04177 0.04210 1.62407 A2 1.96635 0.01356 0.00000 0.02545 0.02605 1.99240 A3 1.96635 0.00314 0.00000 0.01364 0.01457 1.98092 A4 1.96635 -0.02024 0.00000 -0.05264 -0.05360 1.91275 A5 1.96635 -0.00662 0.00000 -0.04227 -0.04361 1.92274 A6 1.98166 0.00533 0.00000 0.01612 0.01318 1.99484 A7 2.08923 0.00699 0.00000 0.00704 0.00709 2.09632 A8 2.19525 -0.01103 0.00000 -0.01922 -0.01946 2.17578 A9 1.99870 0.00407 0.00000 0.01226 0.01232 2.01102 A10 2.19321 -0.01078 0.00000 -0.00248 -0.00226 2.19095 A11 1.99870 0.00406 0.00000 0.00303 0.00290 2.00160 A12 2.09128 0.00672 0.00000 -0.00055 -0.00068 2.09060 A13 1.57680 0.00465 0.00000 -0.03748 -0.03707 1.53973 A14 1.96707 0.00299 0.00000 0.01981 0.01880 1.98587 A15 1.96707 0.01319 0.00000 0.04509 0.04300 2.01007 A16 1.96707 -0.00697 0.00000 -0.00768 -0.00745 1.95962 A17 1.96707 -0.02003 0.00000 -0.05381 -0.05321 1.91386 A18 1.98282 0.00540 0.00000 0.02200 0.01992 2.00274 A19 1.90915 0.00788 0.00000 0.01572 0.01512 1.92427 A20 1.91093 -0.01694 0.00000 -0.05341 -0.05344 1.85749 A21 1.91093 -0.01528 0.00000 -0.04638 -0.04667 1.86426 A22 1.91093 0.01213 0.00000 0.03646 0.03644 1.94737 A23 1.91093 0.00463 0.00000 0.03137 0.03184 1.94276 A24 1.91093 0.00758 0.00000 0.01623 0.01306 1.92399 A25 1.93312 0.00582 0.00000 -0.01315 -0.01389 1.91923 A26 1.90609 -0.01507 0.00000 -0.06250 -0.06177 1.84432 A27 1.90609 -0.01677 0.00000 -0.05158 -0.05104 1.85505 A28 1.90609 0.00578 0.00000 0.04598 0.04483 1.95091 A29 1.90609 0.01300 0.00000 0.05129 0.05032 1.95640 A30 1.90617 0.00733 0.00000 0.03068 0.02590 1.93208 D1 2.01193 0.00178 0.00000 -0.01909 -0.01950 1.99244 D2 -1.13528 0.00870 0.00000 -0.00125 -0.00172 -1.13700 D3 -2.26453 -0.01589 0.00000 -0.05244 -0.05268 -2.31720 D4 0.87145 -0.00897 0.00000 -0.03461 -0.03490 0.83655 D5 0.00520 0.00658 0.00000 0.00527 0.00534 0.01055 D6 3.14118 0.01350 0.00000 0.02311 0.02312 -3.11888 D7 0.89605 0.00805 0.00000 -0.02610 -0.02672 0.86932 D8 -1.19798 -0.00127 0.00000 -0.04773 -0.04733 -1.24531 D9 2.99008 0.00921 0.00000 -0.00640 -0.00755 2.98253 D10 -1.11068 -0.00457 0.00000 -0.06275 -0.06201 -1.17269 D11 3.07847 -0.01389 0.00000 -0.08438 -0.08261 2.99586 D12 0.98335 -0.00341 0.00000 -0.04305 -0.04284 0.94052 D13 2.90278 0.01200 0.00000 -0.00034 -0.00155 2.90123 D14 0.80875 0.00268 0.00000 -0.02197 -0.02215 0.78660 D15 -1.28638 0.01316 0.00000 0.01936 0.01763 -1.26875 D16 0.00537 0.00005 0.00000 -0.03842 -0.03873 -0.03336 D17 -3.13624 -0.00640 0.00000 -0.04808 -0.04830 3.09865 D18 -3.14158 0.00667 0.00000 -0.02140 -0.02174 3.11986 D19 0.00000 0.00022 0.00000 -0.03106 -0.03131 -0.03132 D20 1.11968 -0.00809 0.00000 -0.00041 -0.00088 1.11880 D21 3.12495 -0.01302 0.00000 -0.02229 -0.02298 3.10197 D22 -0.88559 0.00918 0.00000 0.06725 0.06828 -0.81730 D23 -2.02190 -0.00133 0.00000 0.00972 0.00914 -2.01275 D24 -0.01663 -0.00625 0.00000 -0.01216 -0.01295 -0.02958 D25 2.25602 0.01595 0.00000 0.07738 0.07831 2.33433 D26 -0.89593 -0.00784 0.00000 -0.04820 -0.04819 -0.94412 D27 -2.99579 -0.00895 0.00000 -0.05675 -0.05653 -3.05232 D28 1.20393 0.00112 0.00000 -0.02604 -0.02686 1.17708 D29 -2.90120 -0.01190 0.00000 -0.05111 -0.05077 -2.95196 D30 1.28213 -0.01301 0.00000 -0.05966 -0.05910 1.22303 D31 -0.80133 -0.00294 0.00000 -0.02895 -0.02943 -0.83077 D32 1.10934 0.00483 0.00000 -0.02669 -0.02627 1.08307 D33 -0.99052 0.00372 0.00000 -0.03524 -0.03460 -1.02512 D34 -3.07398 0.01379 0.00000 -0.00453 -0.00493 -3.07891 D35 0.00001 0.00000 0.00000 0.04440 0.04426 0.04427 D36 2.09987 -0.01131 0.00000 -0.01169 -0.01285 2.08702 D37 -2.09985 0.00878 0.00000 0.08355 0.08464 -2.01521 D38 2.09404 -0.00851 0.00000 0.01090 0.01035 2.10440 D39 -2.08928 -0.01982 0.00000 -0.04519 -0.04676 -2.13605 D40 -0.00582 0.00027 0.00000 0.05005 0.05073 0.04491 D41 -2.09402 0.01105 0.00000 0.07240 0.07264 -2.02139 D42 0.00584 -0.00026 0.00000 0.01631 0.01552 0.02136 D43 2.08930 0.01983 0.00000 0.11155 0.11301 2.20231 Item Value Threshold Converged? Maximum Force 0.085898 0.000450 NO RMS Force 0.020483 0.000300 NO Maximum Displacement 0.139639 0.001800 NO RMS Displacement 0.044174 0.001200 NO Predicted change in Energy=-2.831968D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661507 0.507166 0.170716 2 6 0 0.111166 1.612999 0.194121 3 1 0 -0.354407 2.614590 0.184700 4 6 0 1.546603 1.605779 0.217450 5 6 0 2.321265 0.508988 0.255826 6 1 0 2.014079 2.608017 0.191706 7 6 0 0.044656 -0.084861 -1.772935 8 6 0 1.494671 -0.059753 -1.809512 9 1 0 -0.382466 0.612178 -2.478344 10 1 0 -0.335408 -1.079507 -1.953814 11 1 0 1.906258 -1.031795 -2.030437 12 1 0 1.870238 0.678952 -2.499436 13 1 0 3.378673 0.721974 0.228736 14 1 0 2.029018 -0.233390 0.980219 15 1 0 -0.385629 -0.239728 0.898856 16 1 0 -1.718910 0.721596 0.133089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349236 0.000000 3 H 2.129728 1.104550 0.000000 4 C 2.466756 1.435645 2.152350 0.000000 5 C 2.983986 2.471273 3.405560 1.343326 0.000000 6 H 3.401878 2.147358 2.368506 1.106200 2.122357 7 C 2.151032 2.599320 3.358366 3.012597 3.106683 8 C 2.981913 2.954105 3.814195 2.623980 2.296159 9 H 2.665785 2.896098 3.332003 3.460615 3.846621 10 H 2.671609 3.473131 4.268484 3.932825 3.803122 11 H 3.715762 3.894348 4.828412 3.484127 2.788053 12 H 3.683606 3.349930 3.987521 2.888809 2.797103 13 H 4.046302 3.386994 4.185668 2.034138 1.078985 14 H 2.905622 2.775835 3.797967 2.048678 1.077626 15 H 1.078957 2.043540 2.942469 2.757486 2.881204 16 H 1.079582 2.036542 2.334086 3.384150 4.047627 6 7 8 9 10 6 H 0.000000 7 C 3.871697 0.000000 8 C 3.375153 1.450694 0.000000 9 H 4.105602 1.079768 2.102968 0.000000 10 H 4.870439 1.080040 2.099979 1.771764 0.000000 11 H 4.265885 2.104413 1.078460 2.853336 2.243482 12 H 3.314246 2.108072 1.078300 2.253792 2.873109 13 H 2.328228 3.971566 2.883576 4.635353 4.669395 14 H 2.948825 3.397000 2.845747 4.300221 3.861991 15 H 3.790555 2.710645 3.301996 3.482993 2.974135 16 H 4.182969 2.719092 3.835533 2.935582 3.084350 11 12 13 14 15 11 H 0.000000 12 H 1.774237 0.000000 13 H 3.216764 3.117715 0.000000 14 H 3.117141 3.600775 1.816319 0.000000 15 H 3.802745 4.181064 3.942575 2.416025 0.000000 16 H 4.571331 4.451291 5.098480 3.959368 1.813335 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231760 1.518347 0.514648 2 6 0 0.686603 1.124004 -0.391742 3 1 0 0.977714 1.799680 -1.215603 4 6 0 1.338270 -0.155216 -0.390380 5 6 0 1.157981 -1.122239 0.524435 6 1 0 2.032351 -0.320970 -1.235634 7 6 0 -1.655466 0.032116 -0.110747 8 6 0 -1.025372 -1.273243 -0.170195 9 1 0 -2.016133 0.343432 -1.079716 10 1 0 -2.459848 0.047272 0.609826 11 1 0 -1.496127 -1.975651 0.499199 12 1 0 -0.996780 -1.664425 -1.174630 13 1 0 1.715322 -2.023373 0.320631 14 1 0 1.190092 -0.794254 1.550433 15 1 0 0.053374 1.337629 1.539435 16 1 0 -0.621501 2.508036 0.329940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1216978 3.7523156 2.3668140 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6935592426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.926 1.100 -0.231760 1.518347 0.514648 2 C 2 1.926 1.100 0.686603 1.124004 -0.391742 3 H 3 1.443 1.100 0.977714 1.799680 -1.215603 4 C 4 1.926 1.100 1.338270 -0.155216 -0.390380 5 C 5 1.926 1.100 1.157981 -1.122239 0.524435 6 H 6 1.443 1.100 2.032351 -0.320970 -1.235634 7 C 7 1.926 1.100 -1.655466 0.032116 -0.110747 8 C 8 1.926 1.100 -1.025372 -1.273243 -0.170195 9 H 9 1.443 1.100 -2.016133 0.343432 -1.079716 10 H 10 1.443 1.100 -2.459848 0.047272 0.609826 11 H 11 1.443 1.100 -1.496127 -1.975651 0.499199 12 H 12 1.443 1.100 -0.996780 -1.664425 -1.174630 13 H 13 1.443 1.100 1.715322 -2.023373 0.320631 14 H 14 1.443 1.100 1.190092 -0.794254 1.550433 15 H 15 1.443 1.100 0.053374 1.337629 1.539435 16 H 16 1.443 1.100 -0.621501 2.508036 0.329940 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=4817219. Error on total polarization charges = 0.00007 SCF Done: E(RAM1) = 0.184512936947 A.U. after 15 cycles Convg = 0.4952D-08 -V/T = 1.0086 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007386401 -0.014221002 -0.011094461 2 6 0.074662708 0.050557044 0.008303668 3 1 0.000141894 0.000603899 -0.007894543 4 6 -0.075292139 0.052155625 0.002780410 5 6 0.005499527 -0.012529271 -0.009074312 6 1 0.000180550 0.000269233 -0.007897972 7 6 0.057727237 -0.003839149 0.005857267 8 6 -0.056856041 -0.006944501 0.006451724 9 1 -0.017828054 0.021574801 0.006753505 10 1 -0.016452496 -0.015230593 0.017011921 11 1 0.018148592 -0.015109956 0.016667137 12 1 0.017555302 0.022151367 0.007167585 13 1 0.021020643 -0.009351232 -0.011211465 14 1 -0.006572375 -0.030904967 -0.006548560 15 1 0.006248811 -0.030535506 -0.005960906 16 1 -0.020797759 -0.008645791 -0.011310999 ------------------------------------------------------------------- Cartesian Forces: Max 0.075292139 RMS 0.025298246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057805250 RMS 0.014834646 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.13295 -0.00002 0.00196 0.00826 0.01076 Eigenvalues --- 0.01571 0.01680 0.02145 0.02466 0.02730 Eigenvalues --- 0.03249 0.03326 0.03439 0.03712 0.03732 Eigenvalues --- 0.03949 0.04478 0.04497 0.04991 0.05129 Eigenvalues --- 0.06683 0.06844 0.07169 0.10876 0.11908 Eigenvalues --- 0.12321 0.13454 0.14069 0.33004 0.35262 Eigenvalues --- 0.35466 0.38715 0.38844 0.39322 0.39362 Eigenvalues --- 0.41567 0.42229 0.42243 0.42893 0.47645 Eigenvalues --- 0.75250 0.76263 Eigenvectors required to have negative eigenvalues: R2 R9 R12 R6 R1 1 0.61307 0.60182 -0.20384 0.16178 -0.12854 R7 D22 D4 A1 A13 1 -0.12419 0.11713 -0.11553 -0.11160 -0.10851 RFO step: Lambda0=1.008633843D-02 Lambda=-7.42645256D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.04496065 RMS(Int)= 0.00294390 Iteration 2 RMS(Cart)= 0.00224238 RMS(Int)= 0.00198784 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00198784 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00198784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54969 0.05748 0.00000 0.02049 0.02073 2.57041 R2 4.06486 -0.02870 0.00000 0.04213 0.04198 4.10684 R3 2.03893 0.01871 0.00000 0.01681 0.01681 2.05574 R4 2.04011 0.01905 0.00000 0.01876 0.01876 2.05887 R5 2.08730 0.00055 0.00000 -0.00107 -0.00107 2.08623 R6 2.71298 -0.04847 0.00000 -0.02658 -0.02615 2.68683 R7 2.53852 0.05781 0.00000 0.02219 0.02244 2.56096 R8 2.09041 0.00050 0.00000 -0.00146 -0.00146 2.08896 R9 4.33911 -0.02987 0.00000 0.01625 0.01610 4.35521 R10 2.03899 0.01904 0.00000 0.01880 0.01880 2.05779 R11 2.03642 0.01867 0.00000 0.01693 0.01693 2.05334 R12 2.74142 -0.02787 0.00000 -0.09918 -0.09961 2.64180 R13 2.04047 0.01657 0.00000 0.01853 0.01853 2.05899 R14 2.04098 0.01697 0.00000 0.01892 0.01892 2.05990 R15 2.03799 0.01713 0.00000 0.01885 0.01885 2.05684 R16 2.03769 0.01670 0.00000 0.01864 0.01864 2.05633 A1 1.62407 0.00445 0.00000 0.01496 0.01586 1.63993 A2 1.99240 0.01114 0.00000 0.05167 0.05072 2.04312 A3 1.98092 0.00320 0.00000 0.02806 0.02730 2.00822 A4 1.91275 -0.01818 0.00000 -0.09441 -0.09511 1.81765 A5 1.92274 -0.00678 0.00000 -0.04089 -0.04179 1.88094 A6 1.99484 0.00353 0.00000 0.02356 0.01709 2.01193 A7 2.09632 0.00428 0.00000 0.00330 0.00321 2.09954 A8 2.17578 -0.00816 0.00000 -0.01773 -0.01784 2.15795 A9 2.01102 0.00382 0.00000 0.01416 0.01406 2.02508 A10 2.19095 -0.00835 0.00000 -0.01939 -0.01949 2.17146 A11 2.00160 0.00402 0.00000 0.01545 0.01536 2.01696 A12 2.09060 0.00429 0.00000 0.00375 0.00366 2.09426 A13 1.53973 0.00555 0.00000 0.02105 0.02194 1.56167 A14 1.98587 0.00265 0.00000 0.02506 0.02453 2.01040 A15 2.01007 0.00985 0.00000 0.04546 0.04488 2.05495 A16 1.95962 -0.00700 0.00000 -0.04173 -0.04288 1.91674 A17 1.91386 -0.01748 0.00000 -0.09119 -0.09216 1.82170 A18 2.00274 0.00395 0.00000 0.02474 0.01832 2.02106 A19 1.92427 0.00457 0.00000 0.00048 0.00041 1.92467 A20 1.85749 -0.01489 0.00000 -0.07912 -0.07850 1.77898 A21 1.86426 -0.01368 0.00000 -0.08411 -0.08354 1.78072 A22 1.94737 0.01126 0.00000 0.06333 0.06148 2.00885 A23 1.94276 0.00595 0.00000 0.05811 0.05632 1.99909 A24 1.92399 0.00482 0.00000 0.02864 0.01978 1.94377 A25 1.91923 0.00344 0.00000 -0.00026 -0.00029 1.91894 A26 1.84432 -0.01378 0.00000 -0.08494 -0.08423 1.76008 A27 1.85505 -0.01456 0.00000 -0.07876 -0.07809 1.77696 A28 1.95091 0.00656 0.00000 0.05843 0.05646 2.00737 A29 1.95640 0.01134 0.00000 0.06168 0.05967 2.01607 A30 1.93208 0.00441 0.00000 0.02758 0.01865 1.95073 D1 1.99244 0.00070 0.00000 -0.01723 -0.01688 1.97556 D2 -1.13700 0.00647 0.00000 0.01014 0.01047 -1.12652 D3 -2.31720 -0.01469 0.00000 -0.10284 -0.10399 -2.42119 D4 0.83655 -0.00892 0.00000 -0.07547 -0.07663 0.75992 D5 0.01055 0.00527 0.00000 0.01410 0.01508 0.02563 D6 -3.11888 0.01104 0.00000 0.04147 0.04244 -3.07645 D7 0.86932 0.00564 0.00000 0.01195 0.01163 0.88095 D8 -1.24531 -0.00147 0.00000 -0.01658 -0.01524 -1.26055 D9 2.98253 0.00709 0.00000 0.03105 0.02947 3.01200 D10 -1.17269 -0.00400 0.00000 -0.02791 -0.02667 -1.19935 D11 2.99586 -0.01111 0.00000 -0.05643 -0.05353 2.94233 D12 0.94052 -0.00255 0.00000 -0.00880 -0.00882 0.93170 D13 2.90123 0.00944 0.00000 0.03924 0.03764 2.93887 D14 0.78660 0.00232 0.00000 0.01071 0.01078 0.79738 D15 -1.26875 0.01088 0.00000 0.05834 0.05549 -1.21326 D16 -0.03336 0.00003 0.00000 0.00054 0.00058 -0.03278 D17 3.09865 -0.00522 0.00000 -0.02396 -0.02405 3.07460 D18 3.11986 0.00554 0.00000 0.02676 0.02692 -3.13640 D19 -0.03132 0.00029 0.00000 0.00226 0.00229 -0.02903 D20 1.11880 -0.00583 0.00000 -0.00550 -0.00575 1.11305 D21 3.10197 -0.01054 0.00000 -0.03776 -0.03865 3.06332 D22 -0.81730 0.00948 0.00000 0.07914 0.08020 -0.73710 D23 -2.01275 -0.00032 0.00000 0.02010 0.01985 -1.99291 D24 -0.02958 -0.00504 0.00000 -0.01216 -0.01305 -0.04263 D25 2.33433 0.01499 0.00000 0.10474 0.10581 2.44013 D26 -0.94412 -0.00542 0.00000 -0.01182 -0.01145 -0.95557 D27 -3.05232 -0.00700 0.00000 -0.03135 -0.02975 -3.08206 D28 1.17708 0.00138 0.00000 0.01467 0.01336 1.19044 D29 -2.95196 -0.00965 0.00000 -0.04184 -0.04017 -2.99213 D30 1.22303 -0.01123 0.00000 -0.06137 -0.05847 1.16456 D31 -0.83077 -0.00285 0.00000 -0.01535 -0.01536 -0.84613 D32 1.08307 0.00479 0.00000 0.03209 0.03074 1.11381 D33 -1.02512 0.00321 0.00000 0.01256 0.01244 -1.01268 D34 -3.07891 0.01159 0.00000 0.05858 0.05555 -3.02336 D35 0.04427 0.00010 0.00000 -0.00048 -0.00053 0.04374 D36 2.08702 -0.01078 0.00000 -0.07010 -0.07160 2.01542 D37 -2.01521 0.00890 0.00000 0.05931 0.06076 -1.95445 D38 2.10440 -0.00843 0.00000 -0.05892 -0.06042 2.04398 D39 -2.13605 -0.01930 0.00000 -0.12854 -0.13149 -2.26753 D40 0.04491 0.00038 0.00000 0.00088 0.00087 0.04578 D41 -2.02139 0.01044 0.00000 0.06729 0.06873 -1.95266 D42 0.02136 -0.00043 0.00000 -0.00233 -0.00234 0.01902 D43 2.20231 0.01925 0.00000 0.12709 0.13002 2.33233 Item Value Threshold Converged? Maximum Force 0.057805 0.000450 NO RMS Force 0.014835 0.000300 NO Maximum Displacement 0.136302 0.001800 NO RMS Displacement 0.045199 0.001200 NO Predicted change in Energy=-3.308921D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642669 0.521606 0.176091 2 6 0 0.116358 1.649960 0.205298 3 1 0 -0.362654 2.644229 0.177726 4 6 0 1.538017 1.642646 0.224551 5 6 0 2.297894 0.520882 0.252804 6 1 0 2.020767 2.636137 0.180964 7 6 0 0.073381 -0.090357 -1.782424 8 6 0 1.470733 -0.066143 -1.816676 9 1 0 -0.417515 0.629442 -2.436701 10 1 0 -0.364837 -1.083214 -1.884464 11 1 0 1.944484 -1.035662 -1.959095 12 1 0 1.910730 0.695939 -2.456784 13 1 0 3.372097 0.687030 0.187528 14 1 0 1.983261 -0.286748 0.908091 15 1 0 -0.345284 -0.292091 0.834029 16 1 0 -1.716463 0.689548 0.100001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360205 0.000000 3 H 2.141014 1.103986 0.000000 4 C 2.452442 1.421808 2.148932 0.000000 5 C 2.941564 2.456862 3.404813 1.355200 0.000000 6 H 3.400758 2.144741 2.383437 1.105428 2.134541 7 C 2.173248 2.642269 3.392679 3.029258 3.076398 8 C 2.963619 2.977871 3.832109 2.662911 2.304678 9 H 2.624692 2.882124 3.301153 3.454410 3.823437 10 H 2.626504 3.474031 4.259867 3.936891 3.772423 11 H 3.698306 3.903743 4.840505 3.479492 2.727678 12 H 3.671821 3.349121 3.988076 2.867879 2.742701 13 H 4.018190 3.395201 4.216526 2.068435 1.088935 14 H 2.843373 2.780302 3.824575 2.094763 1.086582 15 H 1.087853 2.092839 3.008823 2.767940 2.825798 16 H 1.089508 2.071886 2.378995 3.393456 4.020803 6 7 8 9 10 6 H 0.000000 7 C 3.883423 0.000000 8 C 3.405204 1.397981 0.000000 9 H 4.101733 1.089572 2.105646 0.000000 10 H 4.877568 1.090051 2.099606 1.800258 0.000000 11 H 4.250621 2.103768 1.088435 2.929115 2.311016 12 H 3.276307 2.109236 1.088166 2.329281 2.944680 13 H 2.371741 3.920022 2.863441 4.609887 4.625105 14 H 3.012205 3.305310 2.781313 4.217909 3.734472 15 H 3.820891 2.657405 3.221057 3.398841 2.831336 16 H 4.214576 2.712069 3.795120 2.850568 2.984574 11 12 13 14 15 11 H 0.000000 12 H 1.802020 0.000000 13 H 3.100603 3.021268 0.000000 14 H 2.963635 3.506182 1.842911 0.000000 15 H 3.687476 4.110384 3.898149 2.329728 0.000000 16 H 4.540788 4.437761 5.089314 3.910770 1.839170 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064064 1.514855 0.523754 2 6 0 0.837394 1.049548 -0.382347 3 1 0 1.194866 1.702192 -1.197856 4 6 0 1.338801 -0.280913 -0.382696 5 6 0 1.009061 -1.223961 0.533000 6 1 0 2.015610 -0.535376 -1.218849 7 6 0 -1.645334 0.178946 -0.138015 8 6 0 -1.175879 -1.136622 -0.194977 9 1 0 -1.920065 0.613631 -1.098609 10 1 0 -2.417491 0.352024 0.611671 11 1 0 -1.651276 -1.825459 0.500863 12 1 0 -1.095353 -1.562717 -1.193006 13 1 0 1.420946 -2.214663 0.346885 14 1 0 0.958469 -0.921023 1.575272 15 1 0 0.095303 1.242878 1.564934 16 1 0 -0.400884 2.537385 0.356381 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1710356 3.7186485 2.3793235 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7704601869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.926 1.100 -0.064064 1.514855 0.523754 2 C 2 1.926 1.100 0.837394 1.049548 -0.382347 3 H 3 1.443 1.100 1.194866 1.702192 -1.197856 4 C 4 1.926 1.100 1.338801 -0.280913 -0.382696 5 C 5 1.926 1.100 1.009061 -1.223961 0.533000 6 H 6 1.443 1.100 2.015610 -0.535376 -1.218849 7 C 7 1.926 1.100 -1.645334 0.178946 -0.138015 8 C 8 1.926 1.100 -1.175879 -1.136622 -0.194977 9 H 9 1.443 1.100 -1.920065 0.613631 -1.098609 10 H 10 1.443 1.100 -2.417491 0.352024 0.611671 11 H 11 1.443 1.100 -1.651276 -1.825459 0.500863 12 H 12 1.443 1.100 -1.095353 -1.562717 -1.193006 13 H 13 1.443 1.100 1.420946 -2.214663 0.346885 14 H 14 1.443 1.100 0.958469 -0.921023 1.575272 15 H 15 1.443 1.100 0.095303 1.242878 1.564934 16 H 16 1.443 1.100 -0.400884 2.537385 0.356381 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=4889499. Error on total polarization charges = 0.00008 SCF Done: E(RAM1) = 0.151775165791 A.U. after 14 cycles Convg = 0.5114D-08 -V/T = 1.0071 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005295963 0.002877879 0.003505624 2 6 0.035386832 0.024531429 0.007390800 3 1 -0.000375270 -0.000205461 -0.007292777 4 6 -0.035802440 0.026256397 0.004505140 5 6 0.002887297 0.003279549 0.001458381 6 1 0.000579569 -0.000492031 -0.007129497 7 6 0.025407831 -0.007866826 -0.010011746 8 6 -0.024268241 -0.008375542 -0.008240910 9 1 -0.012101609 0.014738538 0.010165041 10 1 -0.011682776 -0.006866224 0.016391637 11 1 0.012987742 -0.006818758 0.016800117 12 1 0.012109720 0.014860516 0.010407187 13 1 0.010774023 -0.008692089 -0.008274585 14 1 -0.004802421 -0.019885566 -0.010998440 15 1 0.004825125 -0.019392100 -0.010321191 16 1 -0.010629419 -0.007949711 -0.008354781 ------------------------------------------------------------------- Cartesian Forces: Max 0.035802440 RMS 0.013733625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028745189 RMS 0.008772836 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.13173 -0.00004 0.00158 0.00825 0.01072 Eigenvalues --- 0.01575 0.01679 0.02143 0.02447 0.02717 Eigenvalues --- 0.02884 0.03255 0.03437 0.03671 0.03742 Eigenvalues --- 0.03914 0.04452 0.04481 0.04940 0.05236 Eigenvalues --- 0.06706 0.06841 0.07211 0.10696 0.11871 Eigenvalues --- 0.12305 0.13357 0.14061 0.33149 0.35465 Eigenvalues --- 0.35478 0.38715 0.38845 0.39322 0.39362 Eigenvalues --- 0.41597 0.42228 0.42242 0.42698 0.48354 Eigenvalues --- 0.75067 0.76230 Eigenvectors required to have negative eigenvalues: R2 R9 R12 R6 R1 1 0.61949 0.60120 -0.18394 0.16249 -0.12774 R7 D22 D4 A1 A13 1 -0.12303 0.12090 -0.11926 -0.11444 -0.11003 RFO step: Lambda0=2.571651424D-03 Lambda=-4.85668774D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.05775708 RMS(Int)= 0.00358548 Iteration 2 RMS(Cart)= 0.00276634 RMS(Int)= 0.00229833 Iteration 3 RMS(Cart)= 0.00000590 RMS(Int)= 0.00229833 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00229833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57041 0.02817 0.00000 0.01075 0.01092 2.58133 R2 4.10684 -0.01538 0.00000 0.02596 0.02572 4.13256 R3 2.05574 0.00958 0.00000 0.01030 0.01030 2.06604 R4 2.05887 0.00983 0.00000 0.01051 0.01051 2.06938 R5 2.08623 0.00016 0.00000 -0.00146 -0.00146 2.08477 R6 2.68683 -0.02137 0.00000 -0.00996 -0.00938 2.67744 R7 2.56096 0.02875 0.00000 0.01487 0.01533 2.57628 R8 2.08896 0.00010 0.00000 -0.00264 -0.00264 2.08632 R9 4.35521 -0.01911 0.00000 -0.05956 -0.05972 4.29549 R10 2.05779 0.00980 0.00000 0.01042 0.01042 2.06821 R11 2.05334 0.00954 0.00000 0.01062 0.01062 2.06396 R12 2.64180 -0.00417 0.00000 -0.02426 -0.02483 2.61697 R13 2.05899 0.00908 0.00000 0.00958 0.00958 2.06858 R14 2.05990 0.00942 0.00000 0.00997 0.00997 2.06986 R15 2.05684 0.00953 0.00000 0.01016 0.01016 2.06701 R16 2.05633 0.00918 0.00000 0.01013 0.01013 2.06647 A1 1.63993 0.00474 0.00000 0.03092 0.03187 1.67180 A2 2.04312 0.00699 0.00000 0.04483 0.04347 2.08658 A3 2.00822 0.00307 0.00000 0.03408 0.03334 2.04156 A4 1.81765 -0.01451 0.00000 -0.11817 -0.11878 1.69886 A5 1.88094 -0.00633 0.00000 -0.04597 -0.04714 1.83380 A6 2.01193 0.00150 0.00000 0.01595 0.00753 2.01946 A7 2.09954 0.00147 0.00000 -0.00031 -0.00036 2.09918 A8 2.15795 -0.00438 0.00000 -0.01402 -0.01438 2.14357 A9 2.02508 0.00278 0.00000 0.01326 0.01319 2.03827 A10 2.17146 -0.00487 0.00000 -0.02062 -0.02066 2.15081 A11 2.01696 0.00308 0.00000 0.01707 0.01687 2.03383 A12 2.09426 0.00168 0.00000 0.00261 0.00241 2.09667 A13 1.56167 0.00580 0.00000 0.04896 0.05011 1.61178 A14 2.01040 0.00281 0.00000 0.03241 0.03222 2.04262 A15 2.05495 0.00615 0.00000 0.03689 0.03684 2.09178 A16 1.91674 -0.00684 0.00000 -0.05579 -0.05773 1.85901 A17 1.82170 -0.01415 0.00000 -0.11632 -0.11780 1.70390 A18 2.02106 0.00180 0.00000 0.01727 0.00795 2.02901 A19 1.92467 0.00099 0.00000 -0.00710 -0.00721 1.91746 A20 1.77898 -0.01108 0.00000 -0.07659 -0.07513 1.70385 A21 1.78072 -0.01071 0.00000 -0.08440 -0.08326 1.69746 A22 2.00885 0.00842 0.00000 0.05216 0.04908 2.05794 A23 1.99909 0.00607 0.00000 0.05183 0.04910 2.04819 A24 1.94377 0.00169 0.00000 0.02881 0.02056 1.96433 A25 1.91894 0.00078 0.00000 -0.00063 -0.00065 1.91829 A26 1.76008 -0.01108 0.00000 -0.08980 -0.08845 1.67163 A27 1.77696 -0.01100 0.00000 -0.07779 -0.07677 1.70019 A28 2.00737 0.00640 0.00000 0.05221 0.04947 2.05684 A29 2.01607 0.00820 0.00000 0.04782 0.04501 2.06109 A30 1.95073 0.00146 0.00000 0.02864 0.02008 1.97080 D1 1.97556 -0.00012 0.00000 -0.00805 -0.00760 1.96796 D2 -1.12652 0.00389 0.00000 0.02564 0.02589 -1.10063 D3 -2.42119 -0.01245 0.00000 -0.11568 -0.11674 -2.53794 D4 0.75992 -0.00844 0.00000 -0.08199 -0.08326 0.67666 D5 0.02563 0.00374 0.00000 0.01879 0.01951 0.04514 D6 -3.07645 0.00775 0.00000 0.05248 0.05300 -3.02345 D7 0.88095 0.00243 0.00000 0.00117 0.00060 0.88156 D8 -1.26055 -0.00156 0.00000 -0.01252 -0.01166 -1.27220 D9 3.01200 0.00391 0.00000 0.01031 0.00897 3.02098 D10 -1.19935 -0.00329 0.00000 -0.03021 -0.02843 -1.22779 D11 2.94233 -0.00728 0.00000 -0.04390 -0.04069 2.90164 D12 0.93170 -0.00181 0.00000 -0.02107 -0.02006 0.91163 D13 2.93887 0.00607 0.00000 0.03888 0.03640 2.97528 D14 0.79738 0.00208 0.00000 0.02519 0.02414 0.82152 D15 -1.21326 0.00755 0.00000 0.04803 0.04477 -1.16849 D16 -0.03278 0.00025 0.00000 0.00645 0.00650 -0.02628 D17 3.07460 -0.00344 0.00000 -0.02529 -0.02529 3.04931 D18 -3.13640 0.00412 0.00000 0.03907 0.03915 -3.09725 D19 -0.02903 0.00043 0.00000 0.00733 0.00736 -0.02166 D20 1.11305 -0.00307 0.00000 -0.01335 -0.01350 1.09955 D21 3.06332 -0.00731 0.00000 -0.04542 -0.04574 3.01758 D22 -0.73710 0.00901 0.00000 0.08723 0.08824 -0.64886 D23 -1.99291 0.00076 0.00000 0.01947 0.01914 -1.97376 D24 -0.04263 -0.00348 0.00000 -0.01260 -0.01310 -0.05573 D25 2.44013 0.01284 0.00000 0.12005 0.12089 2.56102 D26 -0.95557 -0.00215 0.00000 -0.00077 -0.00026 -0.95583 D27 -3.08206 -0.00384 0.00000 -0.01177 -0.01026 -3.09233 D28 1.19044 0.00157 0.00000 0.01063 0.00949 1.19993 D29 -2.99213 -0.00631 0.00000 -0.04565 -0.04271 -3.03484 D30 1.16456 -0.00801 0.00000 -0.05665 -0.05272 1.11184 D31 -0.84613 -0.00260 0.00000 -0.03425 -0.03296 -0.87908 D32 1.11381 0.00408 0.00000 0.03664 0.03412 1.14793 D33 -1.01268 0.00239 0.00000 0.02564 0.02412 -0.98856 D34 -3.02336 0.00780 0.00000 0.04804 0.04388 -2.97949 D35 0.04374 0.00001 0.00000 -0.00023 -0.00047 0.04327 D36 2.01542 -0.00956 0.00000 -0.08219 -0.08360 1.93182 D37 -1.95445 0.00837 0.00000 0.06937 0.07054 -1.88391 D38 2.04398 -0.00812 0.00000 -0.06973 -0.07129 1.97269 D39 -2.26753 -0.01769 0.00000 -0.15169 -0.15442 -2.42195 D40 0.04578 0.00023 0.00000 -0.00013 -0.00028 0.04550 D41 -1.95266 0.00912 0.00000 0.07899 0.08023 -1.87243 D42 0.01902 -0.00045 0.00000 -0.00297 -0.00289 0.01613 D43 2.33233 0.01747 0.00000 0.14858 0.15125 2.48358 Item Value Threshold Converged? Maximum Force 0.028745 0.000450 NO RMS Force 0.008773 0.000300 NO Maximum Displacement 0.232570 0.001800 NO RMS Displacement 0.058061 0.001200 NO Predicted change in Energy=-2.540208D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631295 0.544015 0.176076 2 6 0 0.114636 1.687255 0.226038 3 1 0 -0.377175 2.674176 0.191663 4 6 0 1.531427 1.679906 0.235679 5 6 0 2.272722 0.535788 0.226092 6 1 0 2.030012 2.663717 0.186571 7 6 0 0.087573 -0.102771 -1.785364 8 6 0 1.471932 -0.076952 -1.811101 9 1 0 -0.449994 0.636233 -2.387975 10 1 0 -0.397703 -1.084694 -1.793700 11 1 0 2.000118 -1.033834 -1.853770 12 1 0 1.961545 0.706197 -2.396557 13 1 0 3.355882 0.645779 0.114345 14 1 0 1.930956 -0.338111 0.785020 15 1 0 -0.308756 -0.335375 0.739947 16 1 0 -1.713580 0.661875 0.057975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365981 0.000000 3 H 2.145322 1.103211 0.000000 4 C 2.443597 1.416843 2.152504 0.000000 5 C 2.904459 2.446060 3.405267 1.363311 0.000000 6 H 3.402323 2.150280 2.407216 1.104031 2.142090 7 C 2.186858 2.692705 3.440357 3.057330 3.037860 8 C 2.959398 3.017386 3.872850 2.698036 2.273076 9 H 2.572106 2.873416 3.288320 3.449470 3.775794 10 H 2.566569 3.467785 4.251023 3.934836 3.719771 11 H 3.678888 3.909600 4.856404 3.456856 2.619896 12 H 3.656167 3.354333 4.005176 2.839327 2.646537 13 H 3.988953 3.406292 4.249246 2.100661 1.094450 14 H 2.777424 2.777334 3.841017 2.129270 1.092201 15 H 1.093302 2.129411 3.059852 2.775232 2.772544 16 H 1.095071 2.102861 2.419340 3.405589 3.991838 6 7 8 9 10 6 H 0.000000 7 C 3.913445 0.000000 8 C 3.437065 1.384839 0.000000 9 H 4.109673 1.094644 2.129605 0.000000 10 H 4.885270 1.095325 2.124002 1.821397 0.000000 11 H 4.223242 2.128236 1.093812 3.012897 2.399113 12 H 3.241778 2.130671 1.093527 2.412569 3.022711 13 H 2.415620 3.853708 2.789077 4.554821 4.552425 14 H 3.062503 3.171800 2.649293 4.084870 3.553848 15 H 3.843256 2.566783 3.121775 3.278394 2.643626 16 H 4.247163 2.688258 3.766537 2.753176 2.865438 11 12 13 14 15 11 H 0.000000 12 H 1.823133 0.000000 13 H 2.921074 2.872709 0.000000 14 H 2.729840 3.348723 1.856949 0.000000 15 H 3.542049 4.009588 3.844946 2.240167 0.000000 16 H 4.507966 4.419642 5.069801 3.848533 1.852869 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103684 1.499882 0.522805 2 6 0 0.996420 0.956126 -0.356546 3 1 0 1.440697 1.576670 -1.153174 4 6 0 1.332241 -0.420343 -0.357279 5 6 0 0.819361 -1.314999 0.534440 6 1 0 1.995954 -0.765577 -1.169179 7 6 0 -1.620814 0.349882 -0.174298 8 6 0 -1.300129 -0.996448 -0.222634 9 1 0 -1.771755 0.875042 -1.122806 10 1 0 -2.324478 0.672102 0.600795 11 1 0 -1.777298 -1.661719 0.502728 12 1 0 -1.170388 -1.459945 -1.204540 13 1 0 1.053124 -2.371398 0.369532 14 1 0 0.650028 -1.013665 1.570504 15 1 0 0.090922 1.155585 1.560401 16 1 0 -0.171376 2.548305 0.366811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2127865 3.7129879 2.3826398 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9113897993 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.103684 1.499882 0.522805 2 C 2 1.925 1.100 0.996420 0.956126 -0.356546 3 H 3 1.443 1.100 1.440697 1.576670 -1.153174 4 C 4 1.925 1.100 1.332241 -0.420343 -0.357279 5 C 5 1.925 1.100 0.819361 -1.314999 0.534440 6 H 6 1.443 1.100 1.995954 -0.765577 -1.169179 7 C 7 1.925 1.100 -1.620814 0.349882 -0.174298 8 C 8 1.925 1.100 -1.300129 -0.996448 -0.222634 9 H 9 1.443 1.100 -1.771755 0.875042 -1.122806 10 H 10 1.443 1.100 -2.324478 0.672102 0.600795 11 H 11 1.443 1.100 -1.777298 -1.661719 0.502728 12 H 12 1.443 1.100 -1.170388 -1.459945 -1.204540 13 H 13 1.443 1.100 1.053124 -2.371398 0.369532 14 H 14 1.443 1.100 0.650028 -1.013665 1.570504 15 H 15 1.443 1.100 0.090922 1.155585 1.560401 16 H 16 1.443 1.100 -0.171376 2.548305 0.366811 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=4820034. Error on total polarization charges = 0.00010 SCF Done: E(RAM1) = 0.127084224795 A.U. after 14 cycles Convg = 0.6154D-08 -V/T = 1.0059 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004126966 0.007633945 0.007671803 2 6 0.015901356 0.009484721 0.005638018 3 1 -0.000237439 -0.000354494 -0.005757449 4 6 -0.015765247 0.010054777 0.005100653 5 6 0.001643332 0.008153211 0.004165235 6 1 0.000317500 -0.000544264 -0.005459957 7 6 0.019598874 -0.008164460 -0.014388781 8 6 -0.018285363 -0.007757379 -0.011862017 9 1 -0.006124788 0.009356071 0.009461147 10 1 -0.006110719 -0.001906121 0.012857092 11 1 0.006780268 -0.001968328 0.013575428 12 1 0.006224378 0.009063030 0.009357137 13 1 0.004444206 -0.006191201 -0.005050196 14 1 -0.003168974 -0.010820698 -0.010477023 15 1 0.003368443 -0.010463416 -0.009807398 16 1 -0.004458860 -0.005575395 -0.005023692 ------------------------------------------------------------------- Cartesian Forces: Max 0.019598874 RMS 0.008785235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013144857 RMS 0.005071058 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.13250 -0.00010 0.00205 0.00824 0.01080 Eigenvalues --- 0.01595 0.01675 0.02142 0.02460 0.02700 Eigenvalues --- 0.03210 0.03330 0.03435 0.03597 0.03750 Eigenvalues --- 0.03832 0.04426 0.04456 0.04858 0.05061 Eigenvalues --- 0.06721 0.06836 0.07274 0.10388 0.11829 Eigenvalues --- 0.12266 0.13165 0.14042 0.33208 0.35462 Eigenvalues --- 0.35558 0.38715 0.38845 0.39322 0.39361 Eigenvalues --- 0.41589 0.42227 0.42240 0.42657 0.48448 Eigenvalues --- 0.74954 0.76152 Eigenvectors required to have negative eigenvalues: R2 R9 R12 R6 R1 1 0.61803 0.59681 -0.18480 0.16078 -0.12777 D22 D4 R7 D25 A1 1 0.12543 -0.12388 -0.12360 0.11268 -0.11268 RFO step: Lambda0=1.419822666D-04 Lambda=-2.64258113D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.06363104 RMS(Int)= 0.00322839 Iteration 2 RMS(Cart)= 0.00250007 RMS(Int)= 0.00194186 Iteration 3 RMS(Cart)= 0.00000466 RMS(Int)= 0.00194186 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00194186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58133 0.01089 0.00000 0.00732 0.00737 2.58870 R2 4.13256 -0.00687 0.00000 -0.00703 -0.00734 4.12522 R3 2.06604 0.00435 0.00000 0.00684 0.00684 2.07288 R4 2.06938 0.00435 0.00000 0.00475 0.00475 2.07413 R5 2.08477 -0.00003 0.00000 -0.00129 -0.00129 2.08348 R6 2.67744 -0.00999 0.00000 -0.00965 -0.00898 2.66847 R7 2.57628 0.01078 0.00000 0.01110 0.01176 2.58804 R8 2.08632 -0.00010 0.00000 -0.00251 -0.00251 2.08381 R9 4.29549 -0.01081 0.00000 -0.11506 -0.11522 4.18027 R10 2.06821 0.00429 0.00000 0.00455 0.00455 2.07276 R11 2.06396 0.00429 0.00000 0.00719 0.00719 2.07115 R12 2.61697 -0.00783 0.00000 -0.02898 -0.02965 2.58732 R13 2.06858 0.00412 0.00000 0.00524 0.00524 2.07382 R14 2.06986 0.00432 0.00000 0.00536 0.00536 2.07522 R15 2.06701 0.00446 0.00000 0.00627 0.00627 2.07327 R16 2.06647 0.00427 0.00000 0.00632 0.00632 2.07279 A1 1.67180 0.00335 0.00000 0.04230 0.04252 1.71432 A2 2.08658 0.00382 0.00000 0.02646 0.02554 2.11212 A3 2.04156 0.00224 0.00000 0.03085 0.03066 2.07222 A4 1.69886 -0.01023 0.00000 -0.11961 -0.11965 1.57921 A5 1.83380 -0.00409 0.00000 -0.03665 -0.03776 1.79604 A6 2.01946 -0.00004 0.00000 0.00461 -0.00174 2.01772 A7 2.09918 0.00058 0.00000 -0.00118 -0.00114 2.09804 A8 2.14357 -0.00255 0.00000 -0.01342 -0.01406 2.12951 A9 2.03827 0.00180 0.00000 0.01245 0.01251 2.05079 A10 2.15081 -0.00271 0.00000 -0.01976 -0.01982 2.13099 A11 2.03383 0.00195 0.00000 0.01644 0.01615 2.04998 A12 2.09667 0.00060 0.00000 0.00111 0.00082 2.09748 A13 1.61178 0.00444 0.00000 0.06978 0.07044 1.68221 A14 2.04262 0.00217 0.00000 0.03230 0.03252 2.07515 A15 2.09178 0.00346 0.00000 0.02241 0.02330 2.11508 A16 1.85901 -0.00476 0.00000 -0.05361 -0.05563 1.80339 A17 1.70390 -0.01036 0.00000 -0.12594 -0.12695 1.57695 A18 2.02901 0.00001 0.00000 0.00283 -0.00559 2.02342 A19 1.91746 0.00060 0.00000 -0.00242 -0.00259 1.91487 A20 1.70385 -0.00720 0.00000 -0.07024 -0.06887 1.63498 A21 1.69746 -0.00729 0.00000 -0.07901 -0.07806 1.61940 A22 2.05794 0.00459 0.00000 0.03533 0.03232 2.09025 A23 2.04819 0.00362 0.00000 0.03887 0.03663 2.08481 A24 1.96433 0.00060 0.00000 0.02411 0.01752 1.98184 A25 1.91829 0.00051 0.00000 0.00290 0.00283 1.92112 A26 1.67163 -0.00746 0.00000 -0.08211 -0.08086 1.59077 A27 1.70019 -0.00716 0.00000 -0.06819 -0.06740 1.63279 A28 2.05684 0.00373 0.00000 0.03765 0.03537 2.09222 A29 2.06109 0.00446 0.00000 0.03138 0.02891 2.09000 A30 1.97080 0.00038 0.00000 0.02250 0.01602 1.98683 D1 1.96796 0.00003 0.00000 0.00499 0.00523 1.97318 D2 -1.10063 0.00289 0.00000 0.04072 0.04053 -1.06010 D3 -2.53794 -0.00909 0.00000 -0.10377 -0.10431 -2.64225 D4 0.67666 -0.00623 0.00000 -0.06805 -0.06900 0.60766 D5 0.04514 0.00217 0.00000 0.01390 0.01398 0.05912 D6 -3.02345 0.00503 0.00000 0.04963 0.04928 -2.97416 D7 0.88156 0.00084 0.00000 -0.00725 -0.00821 0.87334 D8 -1.27220 -0.00085 0.00000 -0.00982 -0.00933 -1.28153 D9 3.02098 0.00145 0.00000 -0.00457 -0.00600 3.01498 D10 -1.22779 -0.00179 0.00000 -0.02001 -0.01869 -1.24648 D11 2.90164 -0.00349 0.00000 -0.02257 -0.01981 2.88183 D12 0.91163 -0.00118 0.00000 -0.01733 -0.01648 0.89515 D13 2.97528 0.00337 0.00000 0.03143 0.02908 3.00436 D14 0.82152 0.00167 0.00000 0.02886 0.02796 0.84948 D15 -1.16849 0.00397 0.00000 0.03411 0.03130 -1.13719 D16 -0.02628 0.00042 0.00000 0.01507 0.01504 -0.01124 D17 3.04931 -0.00238 0.00000 -0.02340 -0.02330 3.02601 D18 -3.09725 0.00323 0.00000 0.05012 0.04993 -3.04732 D19 -0.02166 0.00042 0.00000 0.01165 0.01160 -0.01007 D20 1.09955 -0.00232 0.00000 -0.03196 -0.03195 1.06760 D21 3.01758 -0.00480 0.00000 -0.04710 -0.04640 2.97118 D22 -0.64886 0.00659 0.00000 0.06994 0.07063 -0.57823 D23 -1.97376 0.00054 0.00000 0.00732 0.00688 -1.96689 D24 -0.05573 -0.00194 0.00000 -0.00782 -0.00757 -0.06330 D25 2.56102 0.00945 0.00000 0.10923 0.10945 2.67047 D26 -0.95583 -0.00067 0.00000 0.01291 0.01370 -0.94213 D27 -3.09233 -0.00135 0.00000 0.01024 0.01167 -3.08066 D28 1.19993 0.00087 0.00000 0.01417 0.01347 1.21340 D29 -3.03484 -0.00359 0.00000 -0.03538 -0.03222 -3.06706 D30 1.11184 -0.00427 0.00000 -0.03805 -0.03425 1.07759 D31 -0.87908 -0.00205 0.00000 -0.03412 -0.03245 -0.91154 D32 1.14793 0.00233 0.00000 0.03229 0.02962 1.17756 D33 -0.98856 0.00166 0.00000 0.02962 0.02759 -0.96098 D34 -2.97949 0.00387 0.00000 0.03355 0.02939 -2.95010 D35 0.04327 -0.00009 0.00000 -0.00294 -0.00333 0.03994 D36 1.93182 -0.00707 0.00000 -0.08353 -0.08445 1.84737 D37 -1.88391 0.00607 0.00000 0.06364 0.06426 -1.81965 D38 1.97269 -0.00616 0.00000 -0.07345 -0.07462 1.89807 D39 -2.42195 -0.01314 0.00000 -0.15403 -0.15575 -2.57769 D40 0.04550 0.00000 0.00000 -0.00686 -0.00703 0.03847 D41 -1.87243 0.00664 0.00000 0.07626 0.07690 -1.79553 D42 0.01613 -0.00035 0.00000 -0.00433 -0.00423 0.01189 D43 2.48358 0.01280 0.00000 0.14284 0.14448 2.62806 Item Value Threshold Converged? Maximum Force 0.013145 0.000450 NO RMS Force 0.005071 0.000300 NO Maximum Displacement 0.287269 0.001800 NO RMS Displacement 0.063972 0.001200 NO Predicted change in Energy=-1.502490D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621210 0.565800 0.163535 2 6 0 0.111287 1.720069 0.251248 3 1 0 -0.392386 2.700359 0.221001 4 6 0 1.523357 1.712255 0.252483 5 6 0 2.244703 0.550402 0.179156 6 1 0 2.037200 2.687129 0.213265 7 6 0 0.106645 -0.119165 -1.777192 8 6 0 1.475452 -0.092671 -1.792677 9 1 0 -0.459220 0.637348 -2.335596 10 1 0 -0.413829 -1.082429 -1.692430 11 1 0 2.040928 -1.030878 -1.731889 12 1 0 1.998277 0.705786 -2.333279 13 1 0 3.328543 0.608504 0.021011 14 1 0 1.875537 -0.376405 0.633004 15 1 0 -0.271928 -0.362280 0.632476 16 1 0 -1.705054 0.639379 0.006822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369883 0.000000 3 H 2.147557 1.102529 0.000000 4 C 2.433400 1.412092 2.155786 0.000000 5 C 2.865997 2.434087 3.402690 1.369532 0.000000 6 H 3.401419 2.155410 2.429634 1.102703 2.147050 7 C 2.182973 2.738133 3.491635 3.079082 2.974375 8 C 2.942166 3.053621 3.917236 2.728137 2.212106 9 H 2.505397 2.861735 3.285828 3.432810 3.693607 10 H 2.490837 3.450742 4.239240 3.917350 3.638236 11 H 3.637168 3.901802 4.863838 3.424965 2.488788 12 H 3.621517 3.356975 4.027150 2.815083 2.529268 13 H 3.952555 3.411646 4.273309 2.128507 1.096858 14 H 2.709594 2.766500 3.844438 2.152052 1.096008 15 H 1.096921 2.151363 3.092503 2.769681 2.715127 16 H 1.097584 2.127611 2.452877 3.410872 3.954516 6 7 8 9 10 6 H 0.000000 7 C 3.945155 0.000000 8 C 3.473709 1.369152 0.000000 9 H 4.114658 1.097419 2.137907 0.000000 10 H 4.883522 1.098160 2.135194 1.836669 0.000000 11 H 4.196095 2.138861 1.097128 3.065645 2.455615 12 H 3.226782 2.137300 1.096873 2.458451 3.070286 13 H 2.454631 3.760807 2.686086 4.461119 4.449774 14 H 3.096378 3.000699 2.474772 3.910418 3.338759 15 H 3.847948 2.451310 3.001232 3.137481 2.438019 16 H 4.270874 2.653365 3.726891 2.653116 2.742141 11 12 13 14 15 11 H 0.000000 12 H 1.838340 0.000000 13 H 2.723634 2.705874 0.000000 14 H 2.459350 3.159911 1.858980 0.000000 15 H 3.374396 3.884623 3.778850 2.147512 0.000000 16 H 4.454801 4.381226 5.033712 3.774197 1.857045 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296947 1.459943 0.511632 2 6 0 1.170195 0.808814 -0.319060 3 1 0 1.726515 1.369333 -1.088407 4 6 0 1.298286 -0.597455 -0.316541 5 6 0 0.567226 -1.393250 0.524814 6 1 0 1.939519 -1.050946 -1.090569 7 6 0 -1.554230 0.557070 -0.211788 8 6 0 -1.421023 -0.805152 -0.246174 9 1 0 -1.549936 1.128676 -1.148579 10 1 0 -2.153894 1.021066 0.582608 11 1 0 -1.921348 -1.422445 0.510340 12 1 0 -1.274449 -1.313593 -1.206973 13 1 0 0.585065 -2.479744 0.375447 14 1 0 0.286772 -1.051859 1.527825 15 1 0 0.094435 1.087017 1.523142 16 1 0 0.122915 2.532678 0.357865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3040364 3.7338408 2.3942551 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3856555134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.296947 1.459943 0.511632 2 C 2 1.925 1.100 1.170195 0.808814 -0.319060 3 H 3 1.443 1.100 1.726515 1.369333 -1.088407 4 C 4 1.925 1.100 1.298286 -0.597455 -0.316541 5 C 5 1.925 1.100 0.567226 -1.393250 0.524814 6 H 6 1.443 1.100 1.939519 -1.050946 -1.090569 7 C 7 1.925 1.100 -1.554230 0.557070 -0.211788 8 C 8 1.925 1.100 -1.421023 -0.805152 -0.246174 9 H 9 1.443 1.100 -1.549936 1.128676 -1.148579 10 H 10 1.443 1.100 -2.153894 1.021066 0.582608 11 H 11 1.443 1.100 -1.921348 -1.422445 0.510340 12 H 12 1.443 1.100 -1.274449 -1.313593 -1.206973 13 H 13 1.443 1.100 0.585065 -2.479744 0.375447 14 H 14 1.443 1.100 0.286772 -1.051859 1.527825 15 H 15 1.443 1.100 0.094435 1.087017 1.523142 16 H 16 1.443 1.100 0.122915 2.532678 0.357865 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=4775631. Error on total polarization charges = 0.00013 SCF Done: E(RAM1) = 0.112817741523 A.U. after 14 cycles Convg = 0.8362D-08 -V/T = 1.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003444571 0.008019465 0.008795618 2 6 0.003781842 0.001070350 0.003387768 3 1 -0.000011166 -0.000206205 -0.003893188 4 6 -0.003155504 0.000334625 0.003785774 5 6 0.001572733 0.008906833 0.006341857 6 1 0.000037023 -0.000266382 -0.003521772 7 6 0.004510418 -0.006797002 -0.013966977 8 6 -0.003755076 -0.005826868 -0.012702074 9 1 -0.002652778 0.005337567 0.006311411 10 1 -0.002656703 -0.000130914 0.007723222 11 1 0.002788316 -0.000397712 0.007907528 12 1 0.002720034 0.004808022 0.005695653 13 1 0.001543999 -0.002957335 -0.001961315 14 1 -0.001563075 -0.004530998 -0.005809811 15 1 0.001719514 -0.004470098 -0.005989429 16 1 -0.001435006 -0.002893346 -0.002104265 ------------------------------------------------------------------- Cartesian Forces: Max 0.013966977 RMS 0.005095865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007818122 RMS 0.002276908 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.13112 -0.00005 0.00270 0.00830 0.01082 Eigenvalues --- 0.01581 0.01672 0.02137 0.02457 0.02666 Eigenvalues --- 0.03155 0.03353 0.03459 0.03511 0.03701 Eigenvalues --- 0.03898 0.04373 0.04441 0.04801 0.05221 Eigenvalues --- 0.06734 0.06824 0.07407 0.10030 0.11738 Eigenvalues --- 0.12194 0.12913 0.14008 0.33144 0.35457 Eigenvalues --- 0.35597 0.38715 0.38845 0.39322 0.39361 Eigenvalues --- 0.41592 0.42225 0.42237 0.42628 0.48681 Eigenvalues --- 0.74799 0.76010 Eigenvectors required to have negative eigenvalues: R2 R9 R12 R6 D22 1 0.61670 0.57212 -0.18795 0.15900 0.13637 D39 D4 D25 D43 D3 1 -0.13586 -0.13431 0.13203 0.13178 -0.12995 RFO step: Lambda0=2.924210989D-04 Lambda=-7.21101068D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05565852 RMS(Int)= 0.00181772 Iteration 2 RMS(Cart)= 0.00150747 RMS(Int)= 0.00105143 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00105143 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58870 0.00186 0.00000 0.01528 0.01555 2.60425 R2 4.12522 0.00089 0.00000 -0.13362 -0.13374 3.99148 R3 2.07288 0.00177 0.00000 0.00661 0.00661 2.07949 R4 2.07413 0.00152 0.00000 0.00177 0.00177 2.07590 R5 2.08348 -0.00007 0.00000 -0.00094 -0.00094 2.08254 R6 2.66847 -0.00155 0.00000 -0.01909 -0.01878 2.64969 R7 2.58804 0.00091 0.00000 0.00990 0.00996 2.59800 R8 2.08381 -0.00010 0.00000 -0.00020 -0.00020 2.08360 R9 4.18027 -0.00053 0.00000 -0.06732 -0.06741 4.11287 R10 2.07276 0.00165 0.00000 0.00230 0.00230 2.07506 R11 2.07115 0.00195 0.00000 0.00715 0.00715 2.07830 R12 2.58732 0.00174 0.00000 0.03101 0.03070 2.61802 R13 2.07382 0.00184 0.00000 0.00206 0.00206 2.07588 R14 2.07522 0.00197 0.00000 0.00224 0.00224 2.07746 R15 2.07327 0.00221 0.00000 0.00311 0.00311 2.07638 R16 2.07279 0.00199 0.00000 0.00218 0.00218 2.07497 A1 1.71432 0.00118 0.00000 0.06097 0.06079 1.77510 A2 2.11212 0.00136 0.00000 0.01116 0.01210 2.12422 A3 2.07222 0.00160 0.00000 0.02734 0.02760 2.09982 A4 1.57921 -0.00470 0.00000 -0.09355 -0.09376 1.48546 A5 1.79604 -0.00221 0.00000 -0.04045 -0.04147 1.75457 A6 2.01772 -0.00061 0.00000 -0.00998 -0.01399 2.00373 A7 2.09804 -0.00030 0.00000 -0.00738 -0.00769 2.09035 A8 2.12951 -0.00027 0.00000 -0.00899 -0.00944 2.12008 A9 2.05079 0.00044 0.00000 0.01176 0.01140 2.06219 A10 2.13099 -0.00023 0.00000 -0.00670 -0.00734 2.12365 A11 2.04998 0.00047 0.00000 0.01047 0.01028 2.06026 A12 2.09748 -0.00036 0.00000 -0.00817 -0.00837 2.08911 A13 1.68221 0.00193 0.00000 0.05106 0.05073 1.73295 A14 2.07515 0.00147 0.00000 0.02693 0.02712 2.10227 A15 2.11508 0.00118 0.00000 0.00858 0.00901 2.12410 A16 1.80339 -0.00250 0.00000 -0.03147 -0.03240 1.77099 A17 1.57695 -0.00464 0.00000 -0.09170 -0.09169 1.48526 A18 2.02342 -0.00066 0.00000 -0.00891 -0.01232 2.01110 A19 1.91487 -0.00012 0.00000 0.00882 0.00859 1.92346 A20 1.63498 -0.00378 0.00000 -0.06451 -0.06412 1.57086 A21 1.61940 -0.00379 0.00000 -0.05614 -0.05560 1.56380 A22 2.09025 0.00178 0.00000 0.00969 0.00813 2.09839 A23 2.08481 0.00198 0.00000 0.01383 0.01273 2.09754 A24 1.98184 0.00009 0.00000 0.03507 0.03118 2.01302 A25 1.92112 -0.00065 0.00000 -0.00962 -0.00988 1.91124 A26 1.59077 -0.00333 0.00000 -0.04724 -0.04693 1.54384 A27 1.63279 -0.00347 0.00000 -0.04934 -0.04895 1.58384 A28 2.09222 0.00184 0.00000 0.01057 0.00918 2.10139 A29 2.09000 0.00180 0.00000 0.00831 0.00635 2.09635 A30 1.98683 -0.00007 0.00000 0.03539 0.03252 2.01935 D1 1.97318 -0.00064 0.00000 -0.01435 -0.01382 1.95936 D2 -1.06010 0.00073 0.00000 0.03639 0.03648 -1.02362 D3 -2.64225 -0.00520 0.00000 -0.08519 -0.08509 -2.72734 D4 0.60766 -0.00384 0.00000 -0.03445 -0.03478 0.57288 D5 0.05912 0.00070 0.00000 -0.01430 -0.01461 0.04450 D6 -2.97416 0.00206 0.00000 0.03644 0.03570 -2.93847 D7 0.87334 -0.00038 0.00000 -0.02115 -0.02162 0.85173 D8 -1.28153 -0.00054 0.00000 -0.00421 -0.00381 -1.28534 D9 3.01498 0.00003 0.00000 -0.02906 -0.03017 2.98481 D10 -1.24648 -0.00106 0.00000 -0.02215 -0.02061 -1.26709 D11 2.88183 -0.00122 0.00000 -0.00520 -0.00280 2.87902 D12 0.89515 -0.00065 0.00000 -0.03005 -0.02916 0.86599 D13 3.00436 0.00106 0.00000 0.01748 0.01588 3.02023 D14 0.84948 0.00091 0.00000 0.03443 0.03368 0.88316 D15 -1.13719 0.00147 0.00000 0.00958 0.00733 -1.12986 D16 -0.01124 0.00028 0.00000 -0.00317 -0.00309 -0.01433 D17 3.02601 -0.00112 0.00000 -0.05200 -0.05204 2.97397 D18 -3.04732 0.00165 0.00000 0.04735 0.04754 -2.99978 D19 -0.01007 0.00026 0.00000 -0.00148 -0.00141 -0.01147 D20 1.06760 -0.00048 0.00000 -0.04299 -0.04290 1.02470 D21 2.97118 -0.00179 0.00000 -0.04012 -0.03948 2.93170 D22 -0.57823 0.00362 0.00000 0.03240 0.03283 -0.54540 D23 -1.96689 0.00090 0.00000 0.00605 0.00576 -1.96113 D24 -0.06330 -0.00040 0.00000 0.00893 0.00918 -0.05412 D25 2.67047 0.00500 0.00000 0.08144 0.08149 2.75196 D26 -0.94213 0.00045 0.00000 0.02347 0.02408 -0.91805 D27 -3.08066 0.00008 0.00000 0.03544 0.03616 -3.04451 D28 1.21340 0.00058 0.00000 0.00600 0.00611 1.21951 D29 -3.06706 -0.00109 0.00000 -0.01421 -0.01279 -3.07985 D30 1.07759 -0.00146 0.00000 -0.00223 -0.00071 1.07687 D31 -0.91154 -0.00096 0.00000 -0.03167 -0.03076 -0.94230 D32 1.17756 0.00116 0.00000 0.02362 0.02252 1.20008 D33 -0.96098 0.00079 0.00000 0.03559 0.03460 -0.92638 D34 -2.95010 0.00129 0.00000 0.00616 0.00455 -2.94555 D35 0.03994 -0.00020 0.00000 -0.00060 -0.00048 0.03946 D36 1.84737 -0.00389 0.00000 -0.06135 -0.06152 1.78585 D37 -1.81965 0.00370 0.00000 0.06460 0.06503 -1.75462 D38 1.89807 -0.00412 0.00000 -0.07129 -0.07160 1.82647 D39 -2.57769 -0.00782 0.00000 -0.13204 -0.13264 -2.71034 D40 0.03847 -0.00023 0.00000 -0.00609 -0.00609 0.03238 D41 -1.79553 0.00363 0.00000 0.05701 0.05731 -1.73822 D42 0.01189 -0.00006 0.00000 -0.00374 -0.00374 0.00816 D43 2.62806 0.00753 0.00000 0.12221 0.12282 2.75088 Item Value Threshold Converged? Maximum Force 0.007818 0.000450 NO RMS Force 0.002277 0.000300 NO Maximum Displacement 0.232120 0.001800 NO RMS Displacement 0.055686 0.001200 NO Predicted change in Energy=-4.032424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605841 0.573851 0.116771 2 6 0 0.117592 1.737091 0.267464 3 1 0 -0.398209 2.710396 0.234242 4 6 0 1.519710 1.731299 0.275512 5 6 0 2.237560 0.565483 0.150415 6 1 0 2.042337 2.701400 0.237047 7 6 0 0.096033 -0.128867 -1.747350 8 6 0 1.480976 -0.108026 -1.775940 9 1 0 -0.479550 0.654256 -2.259355 10 1 0 -0.439188 -1.075041 -1.583482 11 1 0 2.053900 -1.036138 -1.643008 12 1 0 2.009220 0.708848 -2.285194 13 1 0 3.318934 0.595286 -0.038015 14 1 0 1.854117 -0.392887 0.529936 15 1 0 -0.243041 -0.387893 0.509644 16 1 0 -1.686249 0.614145 -0.077747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378111 0.000000 3 H 2.149823 1.102034 0.000000 4 C 2.425459 1.402153 2.153775 0.000000 5 C 2.843612 2.425001 3.399258 1.374804 0.000000 6 H 3.399085 2.153012 2.440564 1.102595 2.146570 7 C 2.112200 2.746222 3.497484 3.095003 2.944447 8 C 2.898640 3.072258 3.938993 2.755552 2.176436 9 H 2.380838 2.813170 3.233010 3.403324 3.632844 10 H 2.374337 3.412343 4.199444 3.894699 3.586460 11 H 3.572549 3.884583 4.855247 3.409514 2.411490 12 H 3.553337 3.339401 4.018640 2.800400 2.450486 13 H 3.927884 3.412569 4.285436 2.150821 1.098073 14 H 2.675197 2.760655 3.845877 2.165346 1.099789 15 H 1.100420 2.168932 3.114374 2.766421 2.681670 16 H 1.098519 2.152677 2.480051 3.413356 3.930738 6 7 8 9 10 6 H 0.000000 7 C 3.966906 0.000000 8 C 3.501445 1.385395 0.000000 9 H 4.096674 1.098510 2.158339 0.000000 10 H 4.871735 1.099346 2.158516 1.857122 0.000000 11 H 4.183770 2.160387 1.098774 3.107360 2.494103 12 H 3.214507 2.156694 1.098028 2.489503 3.109560 13 H 2.478120 3.719316 2.625475 4.400717 4.393397 14 H 3.113812 2.889048 2.353177 3.784528 3.192353 15 H 3.852402 2.296973 2.876535 2.968057 2.211746 16 H 4.284634 2.552679 3.665611 2.493420 2.583747 11 12 13 14 15 11 H 0.000000 12 H 1.859940 0.000000 13 H 2.614929 2.603471 0.000000 14 H 2.274944 3.027017 1.856001 0.000000 15 H 3.214043 3.753217 3.735537 2.097262 0.000000 16 H 4.377464 4.305611 5.005376 3.730628 1.852555 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185215 1.448992 0.494012 2 6 0 1.163649 0.858858 -0.276443 3 1 0 1.710497 1.459800 -1.020959 4 6 0 1.358563 -0.529680 -0.274730 5 6 0 0.595512 -1.364836 0.506521 6 1 0 2.042208 -0.958110 -1.026257 7 6 0 -1.558935 0.502402 -0.229378 8 6 0 -1.375869 -0.870187 -0.271845 9 1 0 -1.499462 1.097060 -1.151100 10 1 0 -2.135893 0.957980 0.588013 11 1 0 -1.811388 -1.513533 0.505158 12 1 0 -1.140314 -1.365347 -1.223157 13 1 0 0.624688 -2.451664 0.352515 14 1 0 0.190666 -1.039474 1.475941 15 1 0 -0.109388 1.036206 1.470608 16 1 0 -0.080428 2.503783 0.340415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3855188 3.7846373 2.4081243 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9057978842 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.185215 1.448992 0.494012 2 C 2 1.925 1.100 1.163649 0.858858 -0.276443 3 H 3 1.443 1.100 1.710497 1.459800 -1.020959 4 C 4 1.925 1.100 1.358563 -0.529680 -0.274730 5 C 5 1.925 1.100 0.595512 -1.364836 0.506521 6 H 6 1.443 1.100 2.042208 -0.958110 -1.026257 7 C 7 1.925 1.100 -1.558935 0.502402 -0.229378 8 C 8 1.925 1.100 -1.375869 -0.870187 -0.271845 9 H 9 1.443 1.100 -1.499462 1.097060 -1.151100 10 H 10 1.443 1.100 -2.135893 0.957980 0.588013 11 H 11 1.443 1.100 -1.811388 -1.513533 0.505158 12 H 12 1.443 1.100 -1.140314 -1.365347 -1.223157 13 H 13 1.443 1.100 0.624688 -2.451664 0.352515 14 H 14 1.443 1.100 0.190666 -1.039474 1.475941 15 H 15 1.443 1.100 -0.109388 1.036206 1.470608 16 H 16 1.443 1.100 -0.080428 2.503783 0.340415 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=4741791. Error on total polarization charges = 0.00015 SCF Done: E(RAM1) = 0.110522053073 A.U. after 13 cycles Convg = 0.6782D-08 -V/T = 1.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000863905 0.004323475 0.007036781 2 6 -0.004434308 -0.002896030 0.000371023 3 1 0.000055910 0.000048725 -0.001315143 4 6 0.003900944 -0.001592832 0.000644752 5 6 0.000022558 0.002717084 0.002713577 6 1 -0.000147142 0.000062412 -0.001006515 7 6 0.016295503 -0.001347912 -0.008989069 8 6 -0.015374480 -0.001657487 -0.005297626 9 1 -0.000135339 0.000862520 -0.000145423 10 1 -0.000057743 -0.000918230 -0.000412889 11 1 0.000271859 0.000135982 0.000934241 12 1 0.000655178 0.000533867 0.001268407 13 1 0.000252163 -0.000152438 0.000390470 14 1 0.000206793 -0.000425585 0.000413168 15 1 0.000085929 -0.000086446 0.002506256 16 1 -0.000733918 0.000392895 0.000887992 ------------------------------------------------------------------- Cartesian Forces: Max 0.016295503 RMS 0.003983518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012549947 RMS 0.001952043 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12070 -0.00010 0.00476 0.00840 0.01102 Eigenvalues --- 0.01569 0.01670 0.02134 0.02257 0.02628 Eigenvalues --- 0.03078 0.03248 0.03440 0.03467 0.03607 Eigenvalues --- 0.04222 0.04402 0.04739 0.04817 0.05872 Eigenvalues --- 0.06790 0.06820 0.07812 0.09754 0.11623 Eigenvalues --- 0.12066 0.12704 0.13965 0.33488 0.35451 Eigenvalues --- 0.35936 0.38714 0.38846 0.39326 0.39361 Eigenvalues --- 0.41587 0.42224 0.42240 0.42614 0.48915 Eigenvalues --- 0.74662 0.75848 Eigenvectors required to have negative eigenvalues: R9 R2 D39 D43 D3 1 0.56933 0.54936 -0.19013 0.18262 -0.17157 D25 R12 D4 D22 R6 1 0.16837 -0.16343 -0.15477 0.15337 0.15140 RFO step: Lambda0=1.014106635D-03 Lambda=-3.07630396D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.06171147 RMS(Int)= 0.00270061 Iteration 2 RMS(Cart)= 0.00413090 RMS(Int)= 0.00068012 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00068011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60425 -0.00347 0.00000 -0.00255 -0.00211 2.60214 R2 3.99148 0.00997 0.00000 0.15451 0.15413 4.14560 R3 2.07949 0.00100 0.00000 0.00037 0.00037 2.07987 R4 2.07590 0.00058 0.00000 0.00025 0.00025 2.07615 R5 2.08254 0.00005 0.00000 0.00198 0.00198 2.08452 R6 2.64969 0.00232 0.00000 -0.00791 -0.00690 2.64279 R7 2.59800 -0.00220 0.00000 0.01253 0.01316 2.61117 R8 2.08360 0.00002 0.00000 -0.00200 -0.00200 2.08160 R9 4.11287 0.00383 0.00000 -0.21852 -0.21883 3.89404 R10 2.07506 0.00018 0.00000 0.00100 0.00100 2.07605 R11 2.07830 0.00044 0.00000 0.00271 0.00271 2.08101 R12 2.61802 -0.01255 0.00000 -0.01121 -0.01223 2.60579 R13 2.07588 0.00076 0.00000 -0.00066 -0.00066 2.07523 R14 2.07746 0.00075 0.00000 -0.00079 -0.00079 2.07667 R15 2.07638 0.00014 0.00000 0.00293 0.00293 2.07932 R16 2.07497 0.00013 0.00000 0.00239 0.00239 2.07736 A1 1.77510 -0.00285 0.00000 -0.06372 -0.06422 1.71089 A2 2.12422 -0.00020 0.00000 -0.01237 -0.01224 2.11197 A3 2.09982 -0.00016 0.00000 -0.00872 -0.00743 2.09239 A4 1.48546 0.00277 0.00000 0.04405 0.04393 1.52939 A5 1.75457 0.00139 0.00000 0.04401 0.04346 1.79804 A6 2.00373 0.00000 0.00000 0.01498 0.01335 2.01708 A7 2.09035 -0.00016 0.00000 -0.00710 -0.00687 2.08348 A8 2.12008 0.00027 0.00000 0.00854 0.00797 2.12805 A9 2.06219 -0.00017 0.00000 -0.00371 -0.00344 2.05875 A10 2.12365 -0.00008 0.00000 -0.01216 -0.01256 2.11108 A11 2.06026 0.00001 0.00000 0.00758 0.00764 2.06790 A12 2.08911 0.00000 0.00000 0.00069 0.00068 2.08979 A13 1.73295 -0.00177 0.00000 0.06213 0.06151 1.79445 A14 2.10227 0.00007 0.00000 0.00013 0.00074 2.10301 A15 2.12410 0.00029 0.00000 -0.00114 -0.00261 2.12149 A16 1.77099 0.00036 0.00000 -0.02927 -0.02951 1.74147 A17 1.48526 0.00140 0.00000 0.00750 0.00785 1.49311 A18 2.01110 -0.00031 0.00000 -0.01336 -0.01359 1.99751 A19 1.92346 0.00023 0.00000 -0.02012 -0.02271 1.90074 A20 1.57086 -0.00029 0.00000 0.00562 0.00680 1.57766 A21 1.56380 0.00036 0.00000 -0.00154 -0.00068 1.56313 A22 2.09839 0.00032 0.00000 0.00170 0.00131 2.09970 A23 2.09754 -0.00065 0.00000 -0.00196 -0.00139 2.09614 A24 2.01302 0.00022 0.00000 0.00773 0.00761 2.02062 A25 1.91124 0.00179 0.00000 0.03001 0.02741 1.93864 A26 1.54384 -0.00096 0.00000 0.01709 0.01808 1.56192 A27 1.58384 -0.00168 0.00000 -0.02402 -0.02293 1.56091 A28 2.10139 -0.00023 0.00000 -0.00325 -0.00323 2.09816 A29 2.09635 0.00061 0.00000 -0.00200 -0.00210 2.09425 A30 2.01935 -0.00011 0.00000 -0.00434 -0.00438 2.01496 D1 1.95936 -0.00091 0.00000 -0.02132 -0.02133 1.93802 D2 -1.02362 -0.00046 0.00000 -0.00407 -0.00439 -1.02800 D3 -2.72734 0.00059 0.00000 -0.01109 -0.01104 -2.73838 D4 0.57288 0.00103 0.00000 0.00616 0.00590 0.57878 D5 0.04450 -0.00058 0.00000 -0.02764 -0.02786 0.01664 D6 -2.93847 -0.00013 0.00000 -0.01039 -0.01092 -2.94939 D7 0.85173 0.00090 0.00000 0.08909 0.08797 0.93970 D8 -1.28534 0.00063 0.00000 0.08949 0.08889 -1.19645 D9 2.98481 0.00040 0.00000 0.08179 0.08133 3.06614 D10 -1.26709 0.00065 0.00000 0.09500 0.09517 -1.17193 D11 2.87902 0.00038 0.00000 0.09540 0.09609 2.97511 D12 0.86599 0.00015 0.00000 0.08771 0.08852 0.95452 D13 3.02023 0.00020 0.00000 0.07292 0.07152 3.09175 D14 0.88316 -0.00007 0.00000 0.07332 0.07244 0.95560 D15 -1.12986 -0.00029 0.00000 0.06562 0.06488 -1.06499 D16 -0.01433 0.00060 0.00000 0.05133 0.05144 0.03711 D17 2.97397 0.00001 0.00000 0.02236 0.02265 2.99662 D18 -2.99978 0.00103 0.00000 0.06864 0.06848 -2.93130 D19 -0.01147 0.00045 0.00000 0.03967 0.03968 0.02821 D20 1.02470 0.00062 0.00000 -0.00773 -0.00736 1.01734 D21 2.93170 -0.00011 0.00000 -0.00116 -0.00080 2.93091 D22 -0.54540 0.00001 0.00000 -0.05481 -0.05436 -0.59975 D23 -1.96113 0.00121 0.00000 0.02114 0.02122 -1.93991 D24 -0.05412 0.00048 0.00000 0.02771 0.02778 -0.02635 D25 2.75196 0.00060 0.00000 -0.02594 -0.02578 2.72618 D26 -0.91805 -0.00069 0.00000 0.08469 0.08536 -0.83269 D27 -3.04451 -0.00039 0.00000 0.07570 0.07540 -2.96911 D28 1.21951 -0.00031 0.00000 0.07946 0.07947 1.29897 D29 -3.07985 -0.00025 0.00000 0.07230 0.07317 -3.00669 D30 1.07687 0.00005 0.00000 0.06332 0.06321 1.14008 D31 -0.94230 0.00012 0.00000 0.06707 0.06728 -0.87502 D32 1.20008 -0.00019 0.00000 0.08454 0.08553 1.28561 D33 -0.92638 0.00011 0.00000 0.07555 0.07557 -0.85080 D34 -2.94555 0.00018 0.00000 0.07930 0.07964 -2.86591 D35 0.03946 -0.00011 0.00000 -0.10529 -0.10542 -0.06596 D36 1.78585 -0.00023 0.00000 -0.06569 -0.06591 1.71993 D37 -1.75462 0.00050 0.00000 -0.09436 -0.09391 -1.84853 D38 1.82647 -0.00016 0.00000 -0.11097 -0.11154 1.71493 D39 -2.71034 -0.00029 0.00000 -0.07137 -0.07203 -2.78237 D40 0.03238 0.00044 0.00000 -0.10003 -0.10003 -0.06764 D41 -1.73822 -0.00040 0.00000 -0.08887 -0.08883 -1.82705 D42 0.00816 -0.00052 0.00000 -0.04927 -0.04932 -0.04116 D43 2.75088 0.00021 0.00000 -0.07793 -0.07731 2.67356 Item Value Threshold Converged? Maximum Force 0.012550 0.000450 NO RMS Force 0.001952 0.000300 NO Maximum Displacement 0.188758 0.001800 NO RMS Displacement 0.063136 0.001200 NO Predicted change in Energy=-1.273089D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627172 0.556468 0.174958 2 6 0 0.094383 1.724407 0.281659 3 1 0 -0.431190 2.692430 0.222591 4 6 0 1.492617 1.734890 0.256218 5 6 0 2.209029 0.566862 0.078028 6 1 0 2.009819 2.706150 0.205882 7 6 0 0.132647 -0.095779 -1.776920 8 6 0 1.510524 -0.126026 -1.732560 9 1 0 -0.387818 0.738048 -2.266625 10 1 0 -0.442461 -1.027184 -1.680081 11 1 0 2.038324 -1.076218 -1.561443 12 1 0 2.093996 0.653078 -2.243438 13 1 0 3.285669 0.600671 -0.137901 14 1 0 1.855666 -0.393600 0.484645 15 1 0 -0.242105 -0.387732 0.589168 16 1 0 -1.713629 0.596737 0.016757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376992 0.000000 3 H 2.145463 1.103079 0.000000 4 C 2.426682 1.398504 2.149196 0.000000 5 C 2.837875 2.419318 3.392593 1.381770 0.000000 6 H 3.402324 2.153707 2.441104 1.101534 2.152344 7 C 2.193759 2.748143 3.477077 3.055244 2.862042 8 C 2.945194 3.080038 3.941644 2.723704 2.060638 9 H 2.459999 2.774739 3.165073 3.300677 3.502901 10 H 2.446067 3.421678 4.178016 3.888809 3.558417 11 H 3.575699 3.875491 4.846028 3.391757 2.327384 12 H 3.641803 3.394453 4.076373 2.789310 2.325913 13 H 3.925577 3.409270 4.280239 2.157966 1.098601 14 H 2.676381 2.762114 3.849930 2.171280 1.101222 15 H 1.100618 2.160768 3.107656 2.761456 2.679658 16 H 1.098653 2.147259 2.465552 3.410681 3.923250 6 7 8 9 10 6 H 0.000000 7 C 3.912299 0.000000 8 C 3.468151 1.378923 0.000000 9 H 3.966785 1.098164 2.153034 0.000000 10 H 4.848538 1.098928 2.151510 1.860931 0.000000 11 H 4.174992 2.153903 1.100327 3.110468 2.484105 12 H 3.197086 2.150655 1.099290 2.483376 3.094232 13 H 2.485764 3.621184 2.494427 4.247923 4.350539 14 H 3.116075 2.858700 2.259805 3.726035 3.220071 15 H 3.845800 2.413306 2.920722 3.073136 2.366121 16 H 4.283626 2.665632 3.738671 2.644160 2.670627 11 12 13 14 15 11 H 0.000000 12 H 1.859754 0.000000 13 H 2.528695 2.419941 0.000000 14 H 2.164673 2.931685 1.849608 0.000000 15 H 3.209283 3.816321 3.735072 2.100381 0.000000 16 H 4.400756 4.428280 5.001692 3.733571 1.860703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757525 1.292965 0.511173 2 6 0 1.408190 0.368008 -0.274446 3 1 0 2.117416 0.715490 -1.044536 4 6 0 1.051933 -0.984359 -0.273624 5 6 0 -0.004966 -1.440480 0.490708 6 1 0 1.512612 -1.649390 -1.021211 7 6 0 -1.264376 1.007859 -0.290833 8 6 0 -1.591201 -0.329539 -0.213492 9 1 0 -0.954943 1.448204 -1.248074 10 1 0 -1.651437 1.713934 0.457021 11 1 0 -2.208268 -0.701594 0.618087 12 1 0 -1.604344 -0.945541 -1.123880 13 1 0 -0.405088 -2.452647 0.341225 14 1 0 -0.240753 -0.997329 1.470867 15 1 0 0.355737 1.016393 1.497800 16 1 0 0.936443 2.365756 0.355777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4092554 3.8134376 2.4301914 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1369106711 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.757525 1.292965 0.511173 2 C 2 1.925 1.100 1.408190 0.368008 -0.274446 3 H 3 1.443 1.100 2.117416 0.715490 -1.044536 4 C 4 1.925 1.100 1.051933 -0.984359 -0.273624 5 C 5 1.925 1.100 -0.004966 -1.440480 0.490708 6 H 6 1.443 1.100 1.512612 -1.649390 -1.021211 7 C 7 1.925 1.100 -1.264376 1.007859 -0.290833 8 C 8 1.925 1.100 -1.591201 -0.329539 -0.213492 9 H 9 1.443 1.100 -0.954943 1.448204 -1.248074 10 H 10 1.443 1.100 -1.651437 1.713934 0.457021 11 H 11 1.443 1.100 -2.208268 -0.701594 0.618087 12 H 12 1.443 1.100 -1.604344 -0.945541 -1.123880 13 H 13 1.443 1.100 -0.405088 -2.452647 0.341225 14 H 14 1.443 1.100 -0.240753 -0.997329 1.470867 15 H 15 1.443 1.100 0.355737 1.016393 1.497800 16 H 16 1.443 1.100 0.936443 2.365756 0.355777 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=4734177. Error on total polarization charges = 0.00016 SCF Done: E(RAM1) = 0.111774615506 A.U. after 15 cycles Convg = 0.6113D-08 -V/T = 1.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001365110 0.001141147 0.001264672 2 6 -0.003757927 0.000733433 -0.000348450 3 1 0.000113511 0.000162521 -0.000006612 4 6 0.003404595 -0.002440273 -0.001131205 5 6 0.001088679 0.001663632 0.006412885 6 1 -0.000006175 0.000154759 -0.000510007 7 6 0.001025502 -0.000849452 0.000193270 8 6 -0.003133182 0.000628752 -0.006695418 9 1 -0.000737681 0.000083867 0.000652691 10 1 -0.001124834 0.000790308 0.002127200 11 1 -0.000148186 -0.002067791 -0.003151421 12 1 0.000463388 0.000327759 -0.002364406 13 1 0.001451051 0.001302863 0.001895146 14 1 0.000157455 0.000350393 0.005071066 15 1 -0.000677757 -0.000727902 -0.002389073 16 1 0.000516451 -0.001254016 -0.001020338 ------------------------------------------------------------------- Cartesian Forces: Max 0.006695418 RMS 0.002096594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012087512 RMS 0.001818708 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.12049 -0.00915 0.00837 0.01007 0.01519 Eigenvalues --- 0.01644 0.01754 0.02132 0.02286 0.02632 Eigenvalues --- 0.03221 0.03319 0.03448 0.03497 0.04038 Eigenvalues --- 0.04323 0.04640 0.04748 0.05725 0.06213 Eigenvalues --- 0.06817 0.06895 0.07809 0.09904 0.11610 Eigenvalues --- 0.12006 0.12749 0.13975 0.33530 0.35452 Eigenvalues --- 0.35986 0.38715 0.38846 0.39326 0.39361 Eigenvalues --- 0.41588 0.42228 0.42270 0.42623 0.49065 Eigenvalues --- 0.74684 0.75873 Eigenvectors required to have negative eigenvalues: R2 R9 D39 D43 D25 1 0.56000 0.55599 -0.19218 0.18328 0.17226 D3 R12 D22 D4 R6 1 -0.16844 -0.16516 0.15545 -0.15158 0.15087 RFO step: Lambda0=2.424413333D-04 Lambda=-1.04274994D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.08718656 RMS(Int)= 0.00324315 Iteration 2 RMS(Cart)= 0.00391455 RMS(Int)= 0.00100574 Iteration 3 RMS(Cart)= 0.00000606 RMS(Int)= 0.00100574 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60214 -0.00045 0.00000 0.01130 0.01095 2.61309 R2 4.14560 -0.00268 0.00000 -0.17467 -0.17475 3.97086 R3 2.07987 -0.00051 0.00000 -0.00263 -0.00263 2.07724 R4 2.07615 -0.00041 0.00000 -0.00263 -0.00263 2.07353 R5 2.08452 0.00009 0.00000 -0.00264 -0.00264 2.08187 R6 2.64279 0.00291 0.00000 0.00209 0.00218 2.64497 R7 2.61117 -0.00160 0.00000 -0.00753 -0.00708 2.60408 R8 2.08160 0.00015 0.00000 0.00201 0.00201 2.08360 R9 3.89404 0.01209 0.00000 0.18303 0.18308 4.07712 R10 2.07605 0.00109 0.00000 0.00452 0.00452 2.08058 R11 2.08101 0.00152 0.00000 0.00294 0.00294 2.08395 R12 2.60579 0.00033 0.00000 0.00277 0.00262 2.60841 R13 2.07523 0.00013 0.00000 -0.00015 -0.00015 2.07508 R14 2.07667 0.00010 0.00000 -0.00174 -0.00174 2.07493 R15 2.07932 0.00122 0.00000 0.00372 0.00372 2.08304 R16 2.07736 0.00158 0.00000 0.00315 0.00315 2.08051 A1 1.71089 -0.00039 0.00000 0.00060 -0.00099 1.70989 A2 2.11197 0.00113 0.00000 0.00486 0.00510 2.11707 A3 2.09239 0.00041 0.00000 0.00492 0.00478 2.09717 A4 1.52939 -0.00050 0.00000 0.01201 0.01187 1.54126 A5 1.79804 -0.00135 0.00000 -0.02344 -0.02210 1.77594 A6 2.01708 -0.00070 0.00000 -0.00575 -0.00576 2.01132 A7 2.08348 0.00016 0.00000 0.00508 0.00477 2.08825 A8 2.12805 -0.00045 0.00000 -0.01539 -0.01495 2.11310 A9 2.05875 0.00025 0.00000 0.00749 0.00706 2.06580 A10 2.11108 0.00142 0.00000 0.00956 0.01095 2.12203 A11 2.06790 -0.00085 0.00000 -0.00633 -0.00721 2.06069 A12 2.08979 -0.00046 0.00000 -0.00147 -0.00214 2.08766 A13 1.79445 -0.00309 0.00000 -0.04745 -0.04773 1.74672 A14 2.10301 -0.00045 0.00000 -0.01950 -0.02013 2.08288 A15 2.12149 -0.00107 0.00000 -0.01795 -0.01688 2.10461 A16 1.74147 0.00225 0.00000 0.04671 0.04730 1.78877 A17 1.49311 0.00444 0.00000 0.09065 0.08963 1.58274 A18 1.99751 0.00034 0.00000 0.00731 0.00304 2.00056 A19 1.90074 0.00275 0.00000 0.01702 0.01380 1.91454 A20 1.57766 -0.00184 0.00000 -0.00065 0.00072 1.57838 A21 1.56313 -0.00206 0.00000 -0.02691 -0.02574 1.53739 A22 2.09970 0.00030 0.00000 0.00455 0.00497 2.10466 A23 2.09614 0.00044 0.00000 0.00954 0.00954 2.10568 A24 2.02062 -0.00039 0.00000 -0.01140 -0.01160 2.00902 A25 1.93864 -0.00259 0.00000 -0.02475 -0.02725 1.91139 A26 1.56192 0.00250 0.00000 0.06863 0.07005 1.63198 A27 1.56091 0.00214 0.00000 0.02709 0.02798 1.58889 A28 2.09816 -0.00088 0.00000 -0.01530 -0.01590 2.08226 A29 2.09425 0.00006 0.00000 -0.00611 -0.00551 2.08874 A30 2.01496 0.00009 0.00000 -0.00668 -0.00900 2.00596 D1 1.93802 -0.00116 0.00000 -0.05948 -0.05877 1.87925 D2 -1.02800 -0.00099 0.00000 -0.04127 -0.03975 -1.06775 D3 -2.73838 -0.00179 0.00000 -0.04418 -0.04452 -2.78289 D4 0.57878 -0.00162 0.00000 -0.02597 -0.02549 0.55329 D5 0.01664 0.00059 0.00000 -0.03334 -0.03312 -0.01648 D6 -2.94939 0.00076 0.00000 -0.01512 -0.01409 -2.96348 D7 0.93970 0.00051 0.00000 0.12589 0.12644 1.06614 D8 -1.19645 0.00032 0.00000 0.11740 0.11753 -1.07892 D9 3.06614 0.00071 0.00000 0.12891 0.12910 -3.08794 D10 -1.17193 -0.00055 0.00000 0.11929 0.11964 -1.05229 D11 2.97511 -0.00073 0.00000 0.11080 0.11073 3.08583 D12 0.95452 -0.00034 0.00000 0.12230 0.12230 1.07682 D13 3.09175 0.00037 0.00000 0.12389 0.12432 -3.06712 D14 0.95560 0.00019 0.00000 0.11540 0.11540 1.07101 D15 -1.06499 0.00058 0.00000 0.12690 0.12698 -0.93801 D16 0.03711 -0.00165 0.00000 -0.06009 -0.06027 -0.02316 D17 2.99662 -0.00105 0.00000 -0.04925 -0.05018 2.94644 D18 -2.93130 -0.00147 0.00000 -0.04193 -0.04130 -2.97260 D19 0.02821 -0.00088 0.00000 -0.03110 -0.03120 -0.00299 D20 1.01734 0.00110 0.00000 -0.00132 -0.00325 1.01409 D21 2.93091 0.00152 0.00000 0.01452 0.01356 2.94447 D22 -0.59975 -0.00202 0.00000 -0.07593 -0.07640 -0.67615 D23 -1.93991 0.00054 0.00000 -0.01181 -0.01300 -1.95291 D24 -0.02635 0.00095 0.00000 0.00403 0.00381 -0.02254 D25 2.72618 -0.00259 0.00000 -0.08643 -0.08615 2.64003 D26 -0.83269 -0.00061 0.00000 0.09349 0.09237 -0.74032 D27 -2.96911 -0.00016 0.00000 0.08513 0.08521 -2.88390 D28 1.29897 -0.00018 0.00000 0.09325 0.09218 1.39116 D29 -3.00669 0.00012 0.00000 0.11364 0.11427 -2.89242 D30 1.14008 0.00057 0.00000 0.10528 0.10711 1.24719 D31 -0.87502 0.00055 0.00000 0.11340 0.11408 -0.76094 D32 1.28561 -0.00088 0.00000 0.09266 0.09049 1.37611 D33 -0.85080 -0.00043 0.00000 0.08430 0.08334 -0.76747 D34 -2.86591 -0.00045 0.00000 0.09242 0.09031 -2.77560 D35 -0.06596 0.00039 0.00000 -0.12313 -0.12335 -0.18931 D36 1.71993 0.00133 0.00000 -0.06083 -0.06161 1.65832 D37 -1.84853 -0.00061 0.00000 -0.13759 -0.13754 -1.98607 D38 1.71493 0.00007 0.00000 -0.11037 -0.11065 1.60428 D39 -2.78237 0.00101 0.00000 -0.04807 -0.04891 -2.83128 D40 -0.06764 -0.00093 0.00000 -0.12483 -0.12483 -0.19248 D41 -1.82705 0.00094 0.00000 -0.10520 -0.10475 -1.93180 D42 -0.04116 0.00189 0.00000 -0.04291 -0.04301 -0.08417 D43 2.67356 -0.00005 0.00000 -0.11967 -0.11894 2.55463 Item Value Threshold Converged? Maximum Force 0.012088 0.000450 NO RMS Force 0.001819 0.000300 NO Maximum Displacement 0.305165 0.001800 NO RMS Displacement 0.087202 0.001200 NO Predicted change in Energy=-5.431608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.590913 0.504288 0.140612 2 6 0 0.089640 1.701446 0.266141 3 1 0 -0.462932 2.652124 0.198508 4 6 0 1.488554 1.742652 0.246465 5 6 0 2.242805 0.595374 0.129000 6 1 0 1.977434 2.727238 0.161011 7 6 0 0.107257 -0.028972 -1.768210 8 6 0 1.480217 -0.168233 -1.739222 9 1 0 -0.354241 0.870257 -2.197389 10 1 0 -0.545846 -0.910333 -1.720492 11 1 0 1.917970 -1.168356 -1.586956 12 1 0 2.111333 0.533171 -2.306524 13 1 0 3.322473 0.677601 -0.070358 14 1 0 1.940252 -0.330454 0.646132 15 1 0 -0.167916 -0.435792 0.522222 16 1 0 -1.677787 0.501193 -0.010001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382787 0.000000 3 H 2.152425 1.101680 0.000000 4 C 2.422588 1.399658 2.153540 0.000000 5 C 2.835206 2.424525 3.399421 1.378020 0.000000 6 H 3.396812 2.151061 2.441809 1.102595 2.148556 7 C 2.101288 2.670813 3.373630 3.017540 2.924001 8 C 2.876742 3.074229 3.935104 2.755813 2.157520 9 H 2.378276 2.637591 2.987840 3.182670 3.497470 10 H 2.338139 3.342446 4.047288 3.878922 3.669380 11 H 3.475159 3.874600 4.842793 3.466958 2.482089 12 H 3.645744 3.474293 4.170370 2.892828 2.439863 13 H 3.922899 3.407740 4.277887 2.144288 1.100993 14 H 2.712774 2.774486 3.856349 2.159059 1.102780 15 H 1.099228 2.167879 3.118822 2.750555 2.651322 16 H 1.097264 2.154220 2.479084 3.410675 3.924186 6 7 8 9 10 6 H 0.000000 7 C 3.849175 0.000000 8 C 3.498838 1.380309 0.000000 9 H 3.800939 1.098084 2.157224 0.000000 10 H 4.810293 1.098006 2.157776 1.853279 0.000000 11 H 4.270197 2.147028 1.102297 3.113120 2.480887 12 H 3.304632 2.149908 1.100957 2.490902 3.080217 13 H 2.462453 3.703992 2.625728 4.252011 4.495372 14 H 3.096160 3.046278 2.434720 3.846039 3.481070 15 H 3.838979 2.342500 2.811061 3.022709 2.323314 16 H 4.283125 2.561008 3.662148 2.583148 2.489875 11 12 13 14 15 11 H 0.000000 12 H 1.857515 0.000000 13 H 2.771327 2.547187 0.000000 14 H 2.385216 3.081119 1.854742 0.000000 15 H 3.055521 3.759744 3.711281 2.114432 0.000000 16 H 4.266574 4.430855 5.003734 3.769927 1.854969 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277516 1.413386 0.550224 2 6 0 1.202506 0.786443 -0.264292 3 1 0 1.747210 1.372263 -1.021795 4 6 0 1.297699 -0.609283 -0.308246 5 6 0 0.496516 -1.412326 0.474166 6 1 0 1.913032 -1.062555 -1.102995 7 6 0 -1.462092 0.610996 -0.313111 8 6 0 -1.451221 -0.763729 -0.189559 9 1 0 -1.216582 1.087870 -1.271289 10 1 0 -2.047188 1.230574 0.379279 11 1 0 -1.972033 -1.233117 0.661023 12 1 0 -1.375173 -1.391420 -1.090850 13 1 0 0.465454 -2.495718 0.280565 14 1 0 0.254094 -1.123628 1.510509 15 1 0 -0.032856 0.971240 1.507552 16 1 0 0.098495 2.491565 0.452911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3691554 3.8460161 2.4504983 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1301445907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.277516 1.413386 0.550224 2 C 2 1.925 1.100 1.202506 0.786443 -0.264292 3 H 3 1.443 1.100 1.747210 1.372263 -1.021795 4 C 4 1.925 1.100 1.297699 -0.609283 -0.308246 5 C 5 1.925 1.100 0.496516 -1.412326 0.474166 6 H 6 1.443 1.100 1.913032 -1.062555 -1.102995 7 C 7 1.925 1.100 -1.462092 0.610996 -0.313111 8 C 8 1.925 1.100 -1.451221 -0.763729 -0.189559 9 H 9 1.443 1.100 -1.216582 1.087870 -1.271289 10 H 10 1.443 1.100 -2.047188 1.230574 0.379279 11 H 11 1.443 1.100 -1.972033 -1.233117 0.661023 12 H 12 1.443 1.100 -1.375173 -1.391420 -1.090850 13 H 13 1.443 1.100 0.465454 -2.495718 0.280565 14 H 14 1.443 1.100 0.254094 -1.123628 1.510509 15 H 15 1.443 1.100 -0.032856 0.971240 1.507552 16 H 16 1.443 1.100 0.098495 2.491565 0.452911 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=4752235. Error on total polarization charges = 0.00015 SCF Done: E(RAM1) = 0.111984893397 A.U. after 15 cycles Convg = 0.4380D-08 -V/T = 1.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002049110 0.003729537 0.002339518 2 6 -0.000218570 -0.001787837 0.000403213 3 1 -0.000117085 0.000154901 0.000626948 4 6 -0.002373456 0.003082469 -0.000865889 5 6 0.003042444 -0.002393979 0.002697612 6 1 -0.000145070 0.000096882 -0.000940710 7 6 -0.000609571 0.000286614 0.000219212 8 6 0.000932899 -0.001291984 -0.002756582 9 1 0.000313991 0.000224437 -0.003990563 10 1 -0.000637924 -0.002301428 -0.000115521 11 1 0.000590574 0.002310224 0.002137173 12 1 0.000780289 0.001277076 0.004442825 13 1 -0.001212402 -0.001394317 -0.001398097 14 1 -0.000769436 -0.000957677 -0.005280836 15 1 -0.000386626 -0.001035624 0.002237777 16 1 -0.001239167 0.000000706 0.000243920 ------------------------------------------------------------------- Cartesian Forces: Max 0.005280836 RMS 0.001902499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005287680 RMS 0.001475524 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12063 0.00060 0.00842 0.01012 0.01531 Eigenvalues --- 0.01661 0.01765 0.02134 0.02296 0.02644 Eigenvalues --- 0.03253 0.03353 0.03500 0.03524 0.04039 Eigenvalues --- 0.04357 0.04751 0.04773 0.05837 0.06764 Eigenvalues --- 0.06822 0.07679 0.08176 0.10331 0.11627 Eigenvalues --- 0.12002 0.12805 0.14003 0.33548 0.35455 Eigenvalues --- 0.35995 0.38717 0.38846 0.39327 0.39363 Eigenvalues --- 0.41587 0.42229 0.42410 0.42624 0.49050 Eigenvalues --- 0.74696 0.75989 Eigenvectors required to have negative eigenvalues: R2 R9 D39 D43 D25 1 -0.55915 -0.55650 0.19114 -0.18351 -0.17080 D3 R12 D22 D4 R6 1 0.16863 0.16539 -0.15442 0.15170 -0.15110 RFO step: Lambda0=5.154630374D-06 Lambda=-2.43115042D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04490492 RMS(Int)= 0.00109077 Iteration 2 RMS(Cart)= 0.00125601 RMS(Int)= 0.00032814 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00032814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61309 -0.00133 0.00000 -0.00182 -0.00186 2.61123 R2 3.97086 0.00498 0.00000 0.03999 0.03997 4.01083 R3 2.07724 0.00151 0.00000 0.00331 0.00331 2.08055 R4 2.07353 0.00119 0.00000 0.00269 0.00269 2.07621 R5 2.08187 0.00015 0.00000 0.00020 0.00020 2.08207 R6 2.64497 -0.00043 0.00000 -0.00238 -0.00240 2.64257 R7 2.60408 0.00325 0.00000 0.00499 0.00501 2.60909 R8 2.08360 0.00009 0.00000 -0.00042 -0.00042 2.08318 R9 4.07712 -0.00529 0.00000 -0.05675 -0.05672 4.02040 R10 2.08058 -0.00104 0.00000 -0.00291 -0.00291 2.07767 R11 2.08395 -0.00146 0.00000 -0.00309 -0.00309 2.08086 R12 2.60841 0.00126 0.00000 0.00413 0.00415 2.61255 R13 2.07508 0.00162 0.00000 0.00325 0.00325 2.07833 R14 2.07493 0.00222 0.00000 0.00461 0.00461 2.07954 R15 2.08304 -0.00157 0.00000 -0.00350 -0.00350 2.07954 R16 2.08051 -0.00103 0.00000 -0.00251 -0.00251 2.07799 A1 1.70989 0.00049 0.00000 0.01914 0.01872 1.72861 A2 2.11707 -0.00019 0.00000 -0.00213 -0.00209 2.11498 A3 2.09717 -0.00009 0.00000 0.00204 0.00190 2.09907 A4 1.54126 0.00080 0.00000 0.00246 0.00229 1.54355 A5 1.77594 0.00012 0.00000 -0.00413 -0.00369 1.77225 A6 2.01132 -0.00024 0.00000 -0.00671 -0.00675 2.00457 A7 2.08825 0.00010 0.00000 0.00285 0.00275 2.09100 A8 2.11310 0.00012 0.00000 -0.00202 -0.00189 2.11121 A9 2.06580 -0.00016 0.00000 0.00182 0.00164 2.06744 A10 2.12203 -0.00071 0.00000 -0.00374 -0.00349 2.11854 A11 2.06069 0.00037 0.00000 0.00375 0.00359 2.06428 A12 2.08766 0.00030 0.00000 0.00023 0.00010 2.08776 A13 1.74672 0.00064 0.00000 0.00361 0.00317 1.74989 A14 2.08288 0.00073 0.00000 0.00644 0.00612 2.08901 A15 2.10461 0.00120 0.00000 0.00947 0.00939 2.11400 A16 1.78877 -0.00155 0.00000 -0.01520 -0.01470 1.77406 A17 1.58274 -0.00321 0.00000 -0.03556 -0.03562 1.54712 A18 2.00056 -0.00010 0.00000 0.00517 0.00445 2.00501 A19 1.91454 -0.00278 0.00000 -0.01191 -0.01293 1.90161 A20 1.57838 0.00252 0.00000 0.02917 0.02967 1.60805 A21 1.53739 0.00182 0.00000 0.02465 0.02508 1.56246 A22 2.10466 -0.00073 0.00000 -0.01210 -0.01197 2.09270 A23 2.10568 -0.00014 0.00000 -0.00862 -0.00878 2.09690 A24 2.00902 0.00042 0.00000 0.00621 0.00543 2.01445 A25 1.91139 0.00239 0.00000 0.01937 0.01846 1.92986 A26 1.63198 -0.00302 0.00000 -0.04021 -0.03973 1.59224 A27 1.58889 -0.00249 0.00000 -0.02574 -0.02541 1.56348 A28 2.08226 0.00079 0.00000 0.00996 0.00983 2.09208 A29 2.08874 0.00079 0.00000 0.00977 0.00996 2.09870 A30 2.00596 -0.00023 0.00000 0.00134 0.00027 2.00623 D1 1.87925 0.00031 0.00000 0.03368 0.03410 1.91334 D2 -1.06775 -0.00002 0.00000 0.01756 0.01826 -1.04949 D3 -2.78289 0.00153 0.00000 0.04802 0.04795 -2.73495 D4 0.55329 0.00120 0.00000 0.03189 0.03211 0.58540 D5 -0.01648 -0.00013 0.00000 0.02533 0.02541 0.00893 D6 -2.96348 -0.00046 0.00000 0.00920 0.00957 -2.95391 D7 1.06614 -0.00031 0.00000 -0.06912 -0.06884 0.99729 D8 -1.07892 0.00007 0.00000 -0.06566 -0.06535 -1.14427 D9 -3.08794 -0.00025 0.00000 -0.07072 -0.07078 3.12447 D10 -1.05229 -0.00026 0.00000 -0.06831 -0.06817 -1.12046 D11 3.08583 0.00013 0.00000 -0.06484 -0.06467 3.02116 D12 1.07682 -0.00020 0.00000 -0.06990 -0.07011 1.00671 D13 -3.06712 -0.00019 0.00000 -0.06170 -0.06151 -3.12863 D14 1.07101 0.00019 0.00000 -0.05823 -0.05801 1.01299 D15 -0.93801 -0.00013 0.00000 -0.06329 -0.06345 -1.00146 D16 -0.02316 0.00069 0.00000 0.00397 0.00404 -0.01912 D17 2.94644 0.00055 0.00000 0.00566 0.00541 2.95186 D18 -2.97260 0.00034 0.00000 -0.01208 -0.01172 -2.98431 D19 -0.00299 0.00020 0.00000 -0.01039 -0.01034 -0.01334 D20 1.01409 0.00003 0.00000 0.01376 0.01314 1.02723 D21 2.94447 -0.00113 0.00000 0.00028 -0.00018 2.94429 D22 -0.67615 0.00316 0.00000 0.05141 0.05129 -0.62486 D23 -1.95291 0.00018 0.00000 0.01171 0.01142 -1.94149 D24 -0.02254 -0.00098 0.00000 -0.00177 -0.00190 -0.02444 D25 2.64003 0.00330 0.00000 0.04936 0.04957 2.68961 D26 -0.74032 -0.00004 0.00000 -0.06331 -0.06371 -0.80404 D27 -2.88390 -0.00024 0.00000 -0.06158 -0.06148 -2.94538 D28 1.39116 0.00033 0.00000 -0.05902 -0.05953 1.33163 D29 -2.89242 -0.00053 0.00000 -0.06623 -0.06630 -2.95872 D30 1.24719 -0.00072 0.00000 -0.06450 -0.06407 1.18312 D31 -0.76094 -0.00016 0.00000 -0.06193 -0.06211 -0.82306 D32 1.37611 0.00057 0.00000 -0.06083 -0.06116 1.31495 D33 -0.76747 0.00037 0.00000 -0.05910 -0.05893 -0.82639 D34 -2.77560 0.00094 0.00000 -0.05653 -0.05697 -2.83257 D35 -0.18931 0.00079 0.00000 0.07729 0.07725 -0.11206 D36 1.65832 -0.00097 0.00000 0.04503 0.04480 1.70312 D37 -1.98607 0.00193 0.00000 0.09180 0.09183 -1.89424 D38 1.60428 0.00170 0.00000 0.09995 0.09985 1.70413 D39 -2.83128 -0.00006 0.00000 0.06769 0.06739 -2.76388 D40 -0.19248 0.00284 0.00000 0.11446 0.11442 -0.07805 D41 -1.93180 0.00043 0.00000 0.05835 0.05855 -1.87324 D42 -0.08417 -0.00133 0.00000 0.02609 0.02610 -0.05807 D43 2.55463 0.00157 0.00000 0.07286 0.07313 2.62776 Item Value Threshold Converged? Maximum Force 0.005288 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.149635 0.001800 NO RMS Displacement 0.044839 0.001200 NO Predicted change in Energy=-1.395457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596704 0.530119 0.145285 2 6 0 0.098149 1.717753 0.272121 3 1 0 -0.442692 2.676472 0.224342 4 6 0 1.496159 1.739481 0.247999 5 6 0 2.231199 0.577805 0.119627 6 1 0 2.001952 2.715785 0.169109 7 6 0 0.103176 -0.063060 -1.768628 8 6 0 1.483159 -0.140666 -1.737925 9 1 0 -0.387188 0.791074 -2.258086 10 1 0 -0.503516 -0.978335 -1.696644 11 1 0 1.974081 -1.113793 -1.586258 12 1 0 2.091939 0.608997 -2.263826 13 1 0 3.310250 0.635714 -0.083104 14 1 0 1.897497 -0.361500 0.587463 15 1 0 -0.195014 -0.411387 0.550713 16 1 0 -1.684147 0.538746 -0.011250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381805 0.000000 3 H 2.153324 1.101787 0.000000 4 C 2.419336 1.398387 2.153522 0.000000 5 C 2.828422 2.423353 3.400745 1.380671 0.000000 6 H 3.395692 2.152010 2.445584 1.102371 2.150805 7 C 2.122441 2.708501 3.431463 3.042423 2.916281 8 C 2.884834 3.067941 3.936453 2.734779 2.127502 9 H 2.426559 2.737926 3.117733 3.275200 3.543297 10 H 2.382608 3.392186 4.129346 3.894465 3.633054 11 H 3.508507 3.871737 4.846150 3.425504 2.416124 12 H 3.610934 3.411095 4.109719 2.818193 2.387722 13 H 3.915048 3.408018 4.282965 2.149152 1.099456 14 H 2.685432 2.767740 3.851962 2.165739 1.101145 15 H 1.100981 2.167209 3.114922 2.752805 2.655343 16 H 1.098685 2.155675 2.483261 3.409299 3.917727 6 7 8 9 10 6 H 0.000000 7 C 3.883575 0.000000 8 C 3.473505 1.382504 0.000000 9 H 3.912005 1.099805 2.153347 0.000000 10 H 4.837864 1.100448 2.156449 1.859988 0.000000 11 H 4.212809 2.153505 1.100447 3.107324 2.483752 12 H 3.219601 2.156863 1.099627 2.485811 3.094787 13 H 2.470213 3.689796 2.584465 4.292520 4.444488 14 H 3.107348 2.976544 2.372314 3.826926 3.370830 15 H 3.840767 2.364231 2.850863 3.061404 2.338208 16 H 4.284782 2.577803 3.670808 2.606539 2.556556 11 12 13 14 15 11 H 0.000000 12 H 1.854992 0.000000 13 H 2.665632 2.498108 0.000000 14 H 2.301493 3.018198 1.854714 0.000000 15 H 3.124898 3.767356 3.712818 2.093428 0.000000 16 H 4.312095 4.397483 4.995854 3.741266 1.853664 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353526 1.408017 0.531960 2 6 0 1.248841 0.726675 -0.270267 3 1 0 1.839776 1.275979 -1.020596 4 6 0 1.269972 -0.671265 -0.298641 5 6 0 0.416052 -1.419359 0.487126 6 1 0 1.867842 -1.168725 -1.079861 7 6 0 -1.459048 0.673633 -0.292669 8 6 0 -1.463157 -0.706415 -0.210405 9 1 0 -1.266934 1.164794 -1.257772 10 1 0 -2.023368 1.272463 0.438038 11 1 0 -1.986845 -1.204381 0.619514 12 1 0 -1.348167 -1.315783 -1.118495 13 1 0 0.321976 -2.500735 0.312259 14 1 0 0.136655 -1.087735 1.499294 15 1 0 0.039016 1.003403 1.506399 16 1 0 0.222934 2.493006 0.418590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3828122 3.8368770 2.4451649 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1197008094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.353526 1.408017 0.531960 2 C 2 1.925 1.100 1.248841 0.726675 -0.270267 3 H 3 1.443 1.100 1.839776 1.275979 -1.020596 4 C 4 1.925 1.100 1.269972 -0.671265 -0.298641 5 C 5 1.925 1.100 0.416052 -1.419359 0.487126 6 H 6 1.443 1.100 1.867842 -1.168725 -1.079861 7 C 7 1.925 1.100 -1.459048 0.673633 -0.292669 8 C 8 1.925 1.100 -1.463157 -0.706415 -0.210405 9 H 9 1.443 1.100 -1.266934 1.164794 -1.257772 10 H 10 1.443 1.100 -2.023368 1.272463 0.438038 11 H 11 1.443 1.100 -1.986845 -1.204381 0.619514 12 H 12 1.443 1.100 -1.348167 -1.315783 -1.118495 13 H 13 1.443 1.100 0.321976 -2.500735 0.312259 14 H 14 1.443 1.100 0.136655 -1.087735 1.499294 15 H 15 1.443 1.100 0.039016 1.003403 1.506399 16 H 16 1.443 1.100 0.222934 2.493006 0.418590 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=4773127. Error on total polarization charges = 0.00013 SCF Done: E(RAM1) = 0.110576474798 A.U. after 14 cycles Convg = 0.2735D-08 -V/T = 1.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020089 0.000941068 0.000416255 2 6 -0.000638782 -0.001237710 -0.000135280 3 1 -0.000052741 0.000032375 -0.000277989 4 6 0.000217185 0.000863811 0.000072088 5 6 0.000687778 0.000016086 0.001692691 6 1 -0.000095593 0.000002192 -0.000462439 7 6 0.001751034 -0.000127751 -0.000084947 8 6 -0.000692806 -0.000159339 -0.001964137 9 1 -0.000320948 -0.000375845 0.000022368 10 1 -0.000155397 0.000234116 0.000755954 11 1 0.000038641 0.000085367 0.000535505 12 1 -0.000088585 0.000798513 0.000620779 13 1 -0.000097511 -0.000612169 -0.000241906 14 1 -0.000124858 -0.000406114 -0.001096970 15 1 -0.000306258 -0.000264206 0.000135743 16 1 -0.000141246 0.000209607 0.000012285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964137 RMS 0.000632551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000972691 RMS 0.000324368 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11926 0.00017 0.00843 0.01020 0.01548 Eigenvalues --- 0.01640 0.01717 0.02154 0.02308 0.02731 Eigenvalues --- 0.03256 0.03345 0.03487 0.03623 0.04041 Eigenvalues --- 0.04353 0.04751 0.04773 0.05837 0.06758 Eigenvalues --- 0.06827 0.07702 0.08178 0.10365 0.11637 Eigenvalues --- 0.12022 0.12828 0.14007 0.33575 0.35455 Eigenvalues --- 0.36010 0.38717 0.38846 0.39327 0.39363 Eigenvalues --- 0.41592 0.42234 0.42410 0.42632 0.49067 Eigenvalues --- 0.74729 0.75999 Eigenvectors required to have negative eigenvalues: R9 R2 D43 D39 D25 1 -0.56351 -0.55743 -0.18760 0.18276 -0.17196 D3 R12 D22 R6 D4 1 0.16460 0.16430 -0.15711 -0.15034 0.14898 RFO step: Lambda0=1.185179361D-05 Lambda=-9.93676641D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10224556 RMS(Int)= 0.00564197 Iteration 2 RMS(Cart)= 0.00709261 RMS(Int)= 0.00186155 Iteration 3 RMS(Cart)= 0.00001575 RMS(Int)= 0.00186151 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00186151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61123 -0.00089 0.00000 -0.00271 -0.00105 2.61018 R2 4.01083 0.00020 0.00000 -0.02392 -0.02448 3.98635 R3 2.08055 0.00016 0.00000 0.00120 0.00120 2.08176 R4 2.07621 0.00014 0.00000 0.00209 0.00209 2.07831 R5 2.08207 0.00006 0.00000 0.00250 0.00250 2.08458 R6 2.64257 0.00063 0.00000 -0.00407 -0.00228 2.64029 R7 2.60909 0.00074 0.00000 0.00677 0.00698 2.61608 R8 2.08318 -0.00001 0.00000 -0.00185 -0.00185 2.08133 R9 4.02040 -0.00010 0.00000 -0.02997 -0.03062 3.98978 R10 2.07767 -0.00008 0.00000 -0.00091 -0.00091 2.07676 R11 2.08086 -0.00008 0.00000 0.00011 0.00011 2.08098 R12 2.61255 -0.00081 0.00000 -0.00950 -0.01135 2.60121 R13 2.07833 -0.00016 0.00000 -0.00255 -0.00255 2.07578 R14 2.07954 -0.00006 0.00000 -0.00228 -0.00228 2.07727 R15 2.07954 0.00001 0.00000 0.00103 0.00103 2.08058 R16 2.07799 0.00020 0.00000 0.00117 0.00117 2.07916 A1 1.72861 -0.00068 0.00000 0.00045 -0.00301 1.72560 A2 2.11498 0.00010 0.00000 -0.01212 -0.01310 2.10188 A3 2.09907 0.00005 0.00000 -0.01653 -0.01553 2.08354 A4 1.54355 0.00034 0.00000 0.03450 0.03574 1.57929 A5 1.77225 0.00031 0.00000 0.01654 0.01797 1.79022 A6 2.00457 -0.00011 0.00000 0.00993 0.00883 2.01340 A7 2.09100 -0.00023 0.00000 -0.00949 -0.00832 2.08268 A8 2.11121 0.00042 0.00000 0.01835 0.01589 2.12710 A9 2.06744 -0.00019 0.00000 -0.00838 -0.00716 2.06028 A10 2.11854 -0.00006 0.00000 -0.00185 -0.00585 2.11270 A11 2.06428 0.00002 0.00000 0.00102 0.00288 2.06716 A12 2.08776 0.00001 0.00000 -0.00191 0.00003 2.08779 A13 1.74989 -0.00053 0.00000 -0.00821 -0.01079 1.73909 A14 2.08901 0.00031 0.00000 0.00673 0.00860 2.09760 A15 2.11400 0.00039 0.00000 0.00807 0.00625 2.12025 A16 1.77406 -0.00019 0.00000 -0.00835 -0.00726 1.76680 A17 1.54712 -0.00038 0.00000 -0.01373 -0.01283 1.53429 A18 2.00501 -0.00024 0.00000 -0.00252 -0.00287 2.00214 A19 1.90161 0.00069 0.00000 0.07749 0.06888 1.97049 A20 1.60805 -0.00041 0.00000 -0.09100 -0.08826 1.51978 A21 1.56246 -0.00057 0.00000 -0.01435 -0.01192 1.55055 A22 2.09270 0.00002 0.00000 0.01888 0.02053 2.11323 A23 2.09690 0.00021 0.00000 0.01917 0.01970 2.11660 A24 2.01445 -0.00015 0.00000 -0.03115 -0.03302 1.98143 A25 1.92986 -0.00010 0.00000 -0.04483 -0.05286 1.87700 A26 1.59224 -0.00039 0.00000 -0.01261 -0.01102 1.58122 A27 1.56348 -0.00008 0.00000 0.05246 0.05634 1.61982 A28 2.09208 0.00008 0.00000 -0.00933 -0.00812 2.08396 A29 2.09870 0.00002 0.00000 -0.00945 -0.00968 2.08902 A30 2.00623 0.00016 0.00000 0.02450 0.02415 2.03038 D1 1.91334 -0.00002 0.00000 0.02005 0.02019 1.93354 D2 -1.04949 0.00000 0.00000 0.01780 0.01827 -1.03122 D3 -2.73495 -0.00002 0.00000 0.05881 0.05791 -2.67704 D4 0.58540 0.00000 0.00000 0.05657 0.05599 0.64139 D5 0.00893 0.00004 0.00000 0.00577 0.00618 0.01511 D6 -2.95391 0.00006 0.00000 0.00352 0.00426 -2.94965 D7 0.99729 -0.00012 0.00000 -0.18359 -0.18577 0.81152 D8 -1.14427 -0.00014 0.00000 -0.18537 -0.18491 -1.32918 D9 3.12447 0.00003 0.00000 -0.15289 -0.15368 2.97079 D10 -1.12046 -0.00022 0.00000 -0.17718 -0.17859 -1.29905 D11 3.02116 -0.00025 0.00000 -0.17895 -0.17773 2.84343 D12 1.00671 -0.00008 0.00000 -0.14647 -0.14650 0.86022 D13 -3.12863 -0.00021 0.00000 -0.19575 -0.19762 2.95693 D14 1.01299 -0.00023 0.00000 -0.19753 -0.19676 0.81623 D15 -1.00146 -0.00006 0.00000 -0.16504 -0.16553 -1.16699 D16 -0.01912 0.00032 0.00000 0.06853 0.06813 0.04901 D17 2.95186 0.00010 0.00000 0.04995 0.04954 3.00140 D18 -2.98431 0.00034 0.00000 0.06647 0.06639 -2.91792 D19 -0.01334 0.00012 0.00000 0.04789 0.04780 0.03446 D20 1.02723 0.00005 0.00000 0.00600 0.00552 1.03275 D21 2.94429 -0.00041 0.00000 -0.00700 -0.00724 2.93705 D22 -0.62486 0.00075 0.00000 0.02558 0.02614 -0.59872 D23 -1.94149 0.00028 0.00000 0.02455 0.02406 -1.91743 D24 -0.02444 -0.00019 0.00000 0.01155 0.01131 -0.01313 D25 2.68961 0.00097 0.00000 0.04413 0.04468 2.73429 D26 -0.80404 -0.00019 0.00000 -0.17573 -0.17208 -0.97612 D27 -2.94538 -0.00007 0.00000 -0.14771 -0.14629 -3.09168 D28 1.33163 -0.00022 0.00000 -0.17326 -0.17169 1.15993 D29 -2.95872 -0.00026 0.00000 -0.17704 -0.17497 -3.13369 D30 1.18312 -0.00014 0.00000 -0.14902 -0.14918 1.03394 D31 -0.82306 -0.00030 0.00000 -0.17457 -0.17458 -0.99763 D32 1.31495 0.00009 0.00000 -0.17089 -0.16890 1.14605 D33 -0.82639 0.00021 0.00000 -0.14288 -0.14311 -0.96951 D34 -2.83257 0.00005 0.00000 -0.16843 -0.16851 -3.00108 D35 -0.11206 0.00028 0.00000 0.20794 0.20922 0.09717 D36 1.70312 -0.00024 0.00000 0.15625 0.15672 1.85984 D37 -1.89424 0.00044 0.00000 0.17675 0.17883 -1.71540 D38 1.70413 0.00024 0.00000 0.15560 0.15499 1.85912 D39 -2.76388 -0.00028 0.00000 0.10392 0.10249 -2.66139 D40 -0.07805 0.00040 0.00000 0.12441 0.12460 0.04655 D41 -1.87324 0.00044 0.00000 0.16600 0.16666 -1.70658 D42 -0.05807 -0.00009 0.00000 0.11432 0.11416 0.05610 D43 2.62776 0.00060 0.00000 0.13481 0.13627 2.76403 Item Value Threshold Converged? Maximum Force 0.000973 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.321110 0.001800 NO RMS Displacement 0.102140 0.001200 NO Predicted change in Energy=-8.795181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626625 0.568200 0.124811 2 6 0 0.114209 1.728256 0.240060 3 1 0 -0.391251 2.703989 0.143572 4 6 0 1.511020 1.711928 0.267847 5 6 0 2.214277 0.528393 0.122423 6 1 0 2.047746 2.672773 0.225838 7 6 0 0.139642 -0.125755 -1.713990 8 6 0 1.513463 -0.068222 -1.777706 9 1 0 -0.482977 0.639009 -2.197811 10 1 0 -0.384524 -1.077557 -1.547681 11 1 0 2.097029 -0.999611 -1.713251 12 1 0 2.000592 0.778921 -2.283268 13 1 0 3.300034 0.547993 -0.046368 14 1 0 1.827144 -0.423066 0.519296 15 1 0 -0.295528 -0.357027 0.622701 16 1 0 -1.705950 0.634982 -0.075535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381248 0.000000 3 H 2.148801 1.103111 0.000000 4 C 2.428600 1.397182 2.149014 0.000000 5 C 2.841181 2.421527 3.394472 1.384367 0.000000 6 H 3.404657 2.151948 2.440584 1.101391 2.153321 7 C 2.109486 2.693755 3.426344 3.030748 2.846828 8 C 2.933357 3.042471 3.873551 2.711683 2.111298 9 H 2.328138 2.736112 3.123241 3.347633 3.559621 10 H 2.358889 3.364125 4.142519 3.830202 3.481679 11 H 3.640714 3.897212 4.832803 3.408900 2.391285 12 H 3.570087 3.290420 3.913611 2.760140 2.428122 13 H 3.930441 3.409479 4.279017 2.157325 1.098974 14 H 2.675670 2.764111 3.852391 2.172869 1.101206 15 H 1.101619 2.159329 3.099765 2.769496 2.708019 16 H 1.099792 2.146585 2.461144 3.409783 3.926669 6 7 8 9 10 6 H 0.000000 7 C 3.903274 0.000000 8 C 3.436961 1.376500 0.000000 9 H 4.051522 1.098454 2.159267 0.000000 10 H 4.808979 1.099243 2.161948 1.838194 0.000000 11 H 4.153179 2.143593 1.100995 3.094561 2.488291 12 H 3.143965 2.146078 1.100245 2.488974 3.110687 13 H 2.481333 3.636341 2.563024 4.352949 4.297944 14 H 3.117531 2.814894 2.345321 3.721201 3.097133 15 H 3.850729 2.388092 3.019571 2.997084 2.288589 16 H 4.281781 2.582531 3.708976 2.449436 2.616519 11 12 13 14 15 11 H 0.000000 12 H 1.870133 0.000000 13 H 2.573091 2.597230 0.000000 14 H 2.321532 3.054378 1.852657 0.000000 15 H 3.404984 3.873913 3.767596 2.126216 0.000000 16 H 4.451591 4.316626 5.006825 3.735780 1.860351 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636446 1.347761 0.485135 2 6 0 1.349800 0.463148 -0.299998 3 1 0 2.005489 0.854706 -1.095992 4 6 0 1.114468 -0.913512 -0.260678 5 6 0 0.110153 -1.443876 0.530864 6 1 0 1.617641 -1.553063 -1.002873 7 6 0 -1.305083 0.911067 -0.214646 8 6 0 -1.555428 -0.440295 -0.291478 9 1 0 -1.051849 1.492734 -1.111383 10 1 0 -1.713065 1.521370 0.603532 11 1 0 -2.219403 -0.910054 0.450581 12 1 0 -1.459061 -0.958361 -1.257325 13 1 0 -0.191780 -2.493706 0.410703 14 1 0 -0.151962 -0.997801 1.502958 15 1 0 0.339798 1.070755 1.509260 16 1 0 0.722058 2.427665 0.295350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3743149 3.8875534 2.4605263 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3203016799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.636446 1.347761 0.485135 2 C 2 1.925 1.100 1.349800 0.463148 -0.299998 3 H 3 1.443 1.100 2.005489 0.854706 -1.095992 4 C 4 1.925 1.100 1.114468 -0.913512 -0.260678 5 C 5 1.925 1.100 0.110153 -1.443876 0.530864 6 H 6 1.443 1.100 1.617641 -1.553063 -1.002873 7 C 7 1.925 1.100 -1.305083 0.911067 -0.214646 8 C 8 1.925 1.100 -1.555428 -0.440295 -0.291478 9 H 9 1.443 1.100 -1.051849 1.492734 -1.111383 10 H 10 1.443 1.100 -1.713065 1.521370 0.603532 11 H 11 1.443 1.100 -2.219403 -0.910054 0.450581 12 H 12 1.443 1.100 -1.459061 -0.958361 -1.257325 13 H 13 1.443 1.100 -0.191780 -2.493706 0.410703 14 H 14 1.443 1.100 -0.151962 -0.997801 1.502958 15 H 15 1.443 1.100 0.339798 1.070755 1.509260 16 H 16 1.443 1.100 0.722058 2.427665 0.295350 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=4718587. Error on total polarization charges = 0.00014 SCF Done: E(RAM1) = 0.111230424925 A.U. after 15 cycles Convg = 0.3505D-08 -V/T = 1.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001614024 0.000314381 0.004359137 2 6 0.001212458 0.003871916 0.001412649 3 1 0.000186221 -0.000007117 -0.000011652 4 6 0.000112011 -0.002466200 -0.001165395 5 6 -0.000620819 0.000388414 -0.001232715 6 1 0.000188128 0.000259451 -0.000179747 7 6 -0.012740490 -0.000057149 -0.000642764 8 6 0.004521864 0.000477333 0.002414032 9 1 0.001028021 0.001903722 -0.003496086 10 1 0.001849139 -0.003083251 -0.001001120 11 1 0.001446961 0.001114585 -0.000046879 12 1 0.001064481 -0.001257179 0.000116704 13 1 0.000150004 0.000453656 0.000589723 14 1 0.000059448 0.000394828 0.001265643 15 1 -0.000402337 -0.000892890 -0.001877264 16 1 0.000330888 -0.001414499 -0.000504267 ------------------------------------------------------------------- Cartesian Forces: Max 0.012740490 RMS 0.002437397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007571444 RMS 0.001440211 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11693 0.00091 0.00756 0.00979 0.01289 Eigenvalues --- 0.01677 0.01726 0.02155 0.02264 0.02938 Eigenvalues --- 0.03184 0.03369 0.03484 0.04040 0.04204 Eigenvalues --- 0.04392 0.04755 0.05121 0.06027 0.06760 Eigenvalues --- 0.06819 0.07806 0.07942 0.10427 0.11624 Eigenvalues --- 0.12002 0.12843 0.14008 0.33651 0.35456 Eigenvalues --- 0.36108 0.38718 0.38846 0.39327 0.39363 Eigenvalues --- 0.41593 0.42249 0.42419 0.42637 0.49305 Eigenvalues --- 0.74727 0.76034 Eigenvectors required to have negative eigenvalues: R9 R2 D39 D43 R12 1 0.56322 0.55478 -0.19130 0.18836 -0.17672 D25 D3 D22 R6 D4 1 0.17069 -0.15729 0.15450 0.15075 -0.14351 RFO step: Lambda0=1.830397224D-05 Lambda=-1.98382632D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02914394 RMS(Int)= 0.00076997 Iteration 2 RMS(Cart)= 0.00069400 RMS(Int)= 0.00044731 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00044731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61018 0.00298 0.00000 -0.00134 -0.00137 2.60881 R2 3.98635 0.00232 0.00000 0.04247 0.04270 4.02905 R3 2.08176 -0.00022 0.00000 -0.00188 -0.00188 2.07988 R4 2.07831 -0.00032 0.00000 -0.00181 -0.00181 2.07650 R5 2.08458 -0.00009 0.00000 -0.00210 -0.00210 2.08248 R6 2.64029 -0.00074 0.00000 0.00018 -0.00006 2.64023 R7 2.61608 -0.00182 0.00000 -0.00151 -0.00172 2.61435 R8 2.08133 0.00032 0.00000 0.00087 0.00087 2.08220 R9 3.98978 -0.00030 0.00000 -0.01898 -0.01905 3.97072 R10 2.07676 0.00007 0.00000 0.00125 0.00125 2.07801 R11 2.08098 0.00010 0.00000 0.00218 0.00218 2.08315 R12 2.60121 0.00757 0.00000 0.01950 0.01973 2.62094 R13 2.07578 0.00229 0.00000 0.00248 0.00248 2.07826 R14 2.07727 0.00163 0.00000 0.00204 0.00204 2.07931 R15 2.08058 -0.00018 0.00000 -0.00079 -0.00079 2.07979 R16 2.07916 -0.00054 0.00000 -0.00074 -0.00074 2.07842 A1 1.72560 0.00205 0.00000 0.01826 0.01840 1.74400 A2 2.10188 0.00070 0.00000 0.01992 0.01990 2.12178 A3 2.08354 0.00027 0.00000 0.01104 0.01091 2.09445 A4 1.57929 -0.00136 0.00000 -0.04080 -0.04081 1.53848 A5 1.79022 -0.00192 0.00000 -0.02447 -0.02464 1.76558 A6 2.01340 -0.00049 0.00000 -0.01144 -0.01259 2.00081 A7 2.08268 0.00048 0.00000 0.00184 0.00176 2.08444 A8 2.12710 -0.00102 0.00000 -0.01214 -0.01254 2.11456 A9 2.06028 0.00052 0.00000 0.00531 0.00528 2.06556 A10 2.11270 0.00076 0.00000 -0.00071 -0.00114 2.11156 A11 2.06716 -0.00040 0.00000 -0.00081 -0.00063 2.06653 A12 2.08779 -0.00024 0.00000 0.00064 0.00088 2.08867 A13 1.73909 0.00041 0.00000 -0.00932 -0.00930 1.72980 A14 2.09760 -0.00040 0.00000 -0.00160 -0.00166 2.09594 A15 2.12025 -0.00026 0.00000 -0.01247 -0.01261 2.10764 A16 1.76680 0.00016 0.00000 0.00835 0.00845 1.77525 A17 1.53429 0.00071 0.00000 0.03582 0.03577 1.57006 A18 2.00214 0.00018 0.00000 0.00140 0.00095 2.00308 A19 1.97049 -0.00489 0.00000 -0.06083 -0.06078 1.90971 A20 1.51978 0.00394 0.00000 0.05295 0.05207 1.57185 A21 1.55055 0.00317 0.00000 0.04745 0.04625 1.59680 A22 2.11323 -0.00101 0.00000 -0.02278 -0.02201 2.09122 A23 2.11660 -0.00125 0.00000 -0.03286 -0.03246 2.08414 A24 1.98143 0.00175 0.00000 0.04732 0.04551 2.02694 A25 1.87700 0.00245 0.00000 0.04464 0.04483 1.92183 A26 1.58122 -0.00133 0.00000 -0.02513 -0.02577 1.55545 A27 1.61982 -0.00130 0.00000 -0.02934 -0.02957 1.59025 A28 2.08396 0.00059 0.00000 0.01458 0.01477 2.09873 A29 2.08902 0.00035 0.00000 0.00503 0.00530 2.09431 A30 2.03038 -0.00099 0.00000 -0.01770 -0.01826 2.01212 D1 1.93354 -0.00088 0.00000 -0.04017 -0.04026 1.89327 D2 -1.03122 -0.00077 0.00000 -0.00742 -0.00752 -1.03874 D3 -2.67704 -0.00109 0.00000 -0.07292 -0.07301 -2.75005 D4 0.64139 -0.00098 0.00000 -0.04017 -0.04027 0.60112 D5 0.01511 -0.00001 0.00000 -0.02671 -0.02674 -0.01163 D6 -2.94965 0.00010 0.00000 0.00604 0.00601 -2.94365 D7 0.81152 0.00040 0.00000 0.02288 0.02292 0.83444 D8 -1.32918 0.00069 0.00000 0.03601 0.03704 -1.29214 D9 2.97079 -0.00069 0.00000 -0.00600 -0.00688 2.96391 D10 -1.29905 -0.00027 0.00000 0.00835 0.00868 -1.29037 D11 2.84343 0.00002 0.00000 0.02148 0.02281 2.86624 D12 0.86022 -0.00136 0.00000 -0.02052 -0.02111 0.83910 D13 2.95693 0.00081 0.00000 0.03337 0.03300 2.98994 D14 0.81623 0.00110 0.00000 0.04650 0.04713 0.86336 D15 -1.16699 -0.00028 0.00000 0.00450 0.00321 -1.16378 D16 0.04901 -0.00139 0.00000 -0.02713 -0.02731 0.02170 D17 3.00140 -0.00071 0.00000 -0.03235 -0.03252 2.96888 D18 -2.91792 -0.00128 0.00000 0.00553 0.00541 -2.91252 D19 0.03446 -0.00060 0.00000 0.00031 0.00020 0.03467 D20 1.03275 0.00056 0.00000 0.01488 0.01470 1.04745 D21 2.93705 0.00088 0.00000 0.01816 0.01809 2.95514 D22 -0.59872 -0.00050 0.00000 -0.01938 -0.01934 -0.61806 D23 -1.91743 -0.00011 0.00000 0.02032 0.02013 -1.89730 D24 -0.01313 0.00021 0.00000 0.02360 0.02353 0.01039 D25 2.73429 -0.00117 0.00000 -0.01394 -0.01391 2.72038 D26 -0.97612 -0.00005 0.00000 -0.00156 -0.00151 -0.97763 D27 -3.09168 -0.00069 0.00000 -0.01678 -0.01642 -3.10809 D28 1.15993 0.00043 0.00000 0.00351 0.00322 1.16315 D29 -3.13369 0.00017 0.00000 0.00062 0.00075 -3.13294 D30 1.03394 -0.00046 0.00000 -0.01460 -0.01416 1.01978 D31 -0.99763 0.00066 0.00000 0.00570 0.00548 -0.99216 D32 1.14605 -0.00017 0.00000 -0.00847 -0.00855 1.13750 D33 -0.96951 -0.00080 0.00000 -0.02369 -0.02346 -0.99297 D34 -3.00108 0.00032 0.00000 -0.00339 -0.00382 -3.00491 D35 0.09717 -0.00063 0.00000 -0.01212 -0.01188 0.08529 D36 1.85984 -0.00045 0.00000 -0.00828 -0.00788 1.85197 D37 -1.71540 -0.00081 0.00000 -0.00771 -0.00763 -1.72304 D38 1.85912 0.00050 0.00000 0.00137 0.00172 1.86084 D39 -2.66139 0.00069 0.00000 0.00521 0.00573 -2.65566 D40 0.04655 0.00033 0.00000 0.00578 0.00597 0.05251 D41 -1.70658 -0.00050 0.00000 -0.01098 -0.01140 -1.71798 D42 0.05610 -0.00031 0.00000 -0.00714 -0.00740 0.04870 D43 2.76403 -0.00067 0.00000 -0.00657 -0.00715 2.75688 Item Value Threshold Converged? Maximum Force 0.007571 0.000450 NO RMS Force 0.001440 0.000300 NO Maximum Displacement 0.103523 0.001800 NO RMS Displacement 0.029224 0.001200 NO Predicted change in Energy=-1.023283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611212 0.571939 0.142956 2 6 0 0.120810 1.736721 0.258132 3 1 0 -0.387216 2.708538 0.149097 4 6 0 1.517790 1.715133 0.261694 5 6 0 2.212049 0.526424 0.124119 6 1 0 2.056974 2.673284 0.188849 7 6 0 0.104532 -0.127219 -1.739773 8 6 0 1.489935 -0.064624 -1.758518 9 1 0 -0.484841 0.646825 -2.252593 10 1 0 -0.390591 -1.099750 -1.599245 11 1 0 2.087631 -0.985408 -1.679851 12 1 0 1.995513 0.783716 -2.242650 13 1 0 3.298179 0.538993 -0.047245 14 1 0 1.824798 -0.406883 0.564762 15 1 0 -0.263202 -0.373523 0.586085 16 1 0 -1.692849 0.619036 -0.044879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380521 0.000000 3 H 2.148317 1.102002 0.000000 4 C 2.419430 1.397151 2.151413 0.000000 5 C 2.823690 2.419929 3.393880 1.383456 0.000000 6 H 3.396612 2.151902 2.444768 1.101852 2.153426 7 C 2.132084 2.732428 3.442552 3.065523 2.888420 8 C 2.904416 3.030878 3.853974 2.692502 2.101216 9 H 2.400049 2.803289 3.166751 3.387249 3.596731 10 H 2.424559 3.428841 4.190438 3.876672 3.519682 11 H 3.609946 3.877389 4.807822 3.374498 2.356995 12 H 3.539912 3.267513 3.886231 2.714313 2.390540 13 H 3.914153 3.409322 4.281076 2.156046 1.099637 14 H 2.658977 2.755474 3.843388 2.165423 1.102357 15 H 1.100624 2.169827 3.115355 2.763992 2.673983 16 H 1.098835 2.151835 2.471502 3.406409 3.909650 6 7 8 9 10 6 H 0.000000 7 C 3.921024 0.000000 8 C 3.407332 1.386943 0.000000 9 H 4.065464 1.099768 2.156388 0.000000 10 H 4.839798 1.100324 2.152494 1.867156 0.000000 11 H 4.108406 2.161656 1.100577 3.099972 2.482167 12 H 3.080005 2.158355 1.099852 2.484148 3.107234 13 H 2.480227 3.675305 2.561748 4.380231 4.324489 14 H 3.111695 2.889361 2.372109 3.792390 3.173475 15 H 3.850201 2.367596 2.943819 3.024621 2.306362 16 H 4.282025 2.580725 3.678867 2.516756 2.658224 11 12 13 14 15 11 H 0.000000 12 H 1.858770 0.000000 13 H 2.540596 2.564494 0.000000 14 H 2.332822 3.054215 1.854746 0.000000 15 H 3.321940 3.800361 3.730580 2.088376 0.000000 16 H 4.420339 4.296665 4.991670 3.714568 1.851264 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.389741 1.421557 0.499146 2 6 0 1.255915 0.696728 -0.294707 3 1 0 1.813808 1.208888 -1.095241 4 6 0 1.258360 -0.700261 -0.273532 5 6 0 0.373947 -1.401960 0.526083 6 1 0 1.844836 -1.235009 -1.037841 7 6 0 -1.475604 0.685571 -0.225142 8 6 0 -1.434130 -0.699593 -0.281781 9 1 0 -1.351861 1.274473 -1.145670 10 1 0 -2.020528 1.176782 0.594908 11 1 0 -1.979991 -1.301417 0.460589 12 1 0 -1.228590 -1.204941 -1.236795 13 1 0 0.265016 -2.489477 0.405074 14 1 0 0.080700 -1.015766 1.516059 15 1 0 0.097713 1.072489 1.501266 16 1 0 0.269512 2.501730 0.337249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3807204 3.8600747 2.4579782 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2331558408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.389741 1.421557 0.499146 2 C 2 1.925 1.100 1.255915 0.696728 -0.294707 3 H 3 1.443 1.100 1.813808 1.208888 -1.095241 4 C 4 1.925 1.100 1.258360 -0.700261 -0.273532 5 C 5 1.925 1.100 0.373947 -1.401960 0.526083 6 H 6 1.443 1.100 1.844836 -1.235009 -1.037841 7 C 7 1.925 1.100 -1.475604 0.685571 -0.225142 8 C 8 1.925 1.100 -1.434130 -0.699593 -0.281781 9 H 9 1.443 1.100 -1.351861 1.274473 -1.145670 10 H 10 1.443 1.100 -2.020528 1.176782 0.594908 11 H 11 1.443 1.100 -1.979991 -1.301417 0.460589 12 H 12 1.443 1.100 -1.228590 -1.204941 -1.236795 13 H 13 1.443 1.100 0.265016 -2.489477 0.405074 14 H 14 1.443 1.100 0.080700 -1.015766 1.516059 15 H 15 1.443 1.100 0.097713 1.072489 1.501266 16 H 16 1.443 1.100 0.269512 2.501730 0.337249 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=4728933. Error on total polarization charges = 0.00013 SCF Done: E(RAM1) = 0.110603164579 A.U. after 14 cycles Convg = 0.5130D-08 -V/T = 1.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001301977 -0.002420237 -0.001388032 2 6 0.000516009 0.000695213 -0.001865972 3 1 -0.000033362 0.000470279 0.001367510 4 6 0.000391774 0.000434971 -0.000862607 5 6 -0.000318799 -0.000054724 0.002114819 6 1 0.000130271 0.000105523 0.000164057 7 6 0.005021366 0.001258805 0.001119632 8 6 -0.002449165 0.000109654 0.001233979 9 1 -0.000425528 -0.000663815 0.000539786 10 1 -0.000898396 0.000964708 -0.000040594 11 1 -0.000491357 -0.000475597 -0.000557959 12 1 -0.000244460 -0.000492514 -0.001372999 13 1 -0.000326035 0.000104111 -0.000128821 14 1 0.000576670 -0.000014426 -0.000705506 15 1 0.000157230 -0.000001318 0.000405722 16 1 -0.000304241 -0.000020633 -0.000023015 ------------------------------------------------------------------- Cartesian Forces: Max 0.005021366 RMS 0.001154461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003141408 RMS 0.000582894 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11494 0.00129 0.00639 0.01010 0.01231 Eigenvalues --- 0.01684 0.01734 0.02152 0.02477 0.02975 Eigenvalues --- 0.03200 0.03361 0.03531 0.04042 0.04301 Eigenvalues --- 0.04397 0.04760 0.05486 0.06081 0.06776 Eigenvalues --- 0.06858 0.07801 0.08188 0.10865 0.11591 Eigenvalues --- 0.11953 0.12888 0.14020 0.33787 0.35456 Eigenvalues --- 0.36364 0.38718 0.38847 0.39327 0.39363 Eigenvalues --- 0.41594 0.42278 0.42423 0.42708 0.49649 Eigenvalues --- 0.74817 0.76086 Eigenvectors required to have negative eigenvalues: R9 R2 D43 D39 R12 1 0.56083 0.55700 0.19405 -0.19266 -0.17569 D25 D3 D22 R6 D4 1 0.16946 -0.15662 0.15082 0.14863 -0.14027 RFO step: Lambda0=4.426593732D-07 Lambda=-5.78209886D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04478536 RMS(Int)= 0.00106664 Iteration 2 RMS(Cart)= 0.00128015 RMS(Int)= 0.00030525 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00030525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60881 0.00160 0.00000 0.00043 0.00059 2.60940 R2 4.02905 -0.00152 0.00000 -0.01268 -0.01266 4.01639 R3 2.07988 0.00022 0.00000 0.00039 0.00039 2.08026 R4 2.07650 0.00030 0.00000 0.00031 0.00031 2.07681 R5 2.08248 0.00029 0.00000 0.00013 0.00013 2.08261 R6 2.64023 0.00039 0.00000 0.00104 0.00118 2.64142 R7 2.61435 0.00013 0.00000 -0.00511 -0.00512 2.60924 R8 2.08220 0.00014 0.00000 0.00093 0.00093 2.08313 R9 3.97072 0.00069 0.00000 0.05521 0.05509 4.02582 R10 2.07801 -0.00030 0.00000 -0.00104 -0.00104 2.07697 R11 2.08315 -0.00047 0.00000 -0.00264 -0.00264 2.08051 R12 2.62094 -0.00314 0.00000 -0.01180 -0.01194 2.60900 R13 2.07826 -0.00049 0.00000 -0.00012 -0.00012 2.07814 R14 2.07931 -0.00045 0.00000 0.00051 0.00051 2.07982 R15 2.07979 0.00009 0.00000 -0.00089 -0.00089 2.07890 R16 2.07842 0.00011 0.00000 -0.00129 -0.00129 2.07713 A1 1.74400 -0.00079 0.00000 0.00359 0.00334 1.74734 A2 2.12178 -0.00004 0.00000 -0.00676 -0.00668 2.11511 A3 2.09445 0.00004 0.00000 -0.00203 -0.00210 2.09235 A4 1.53848 0.00013 0.00000 0.00249 0.00235 1.54083 A5 1.76558 0.00066 0.00000 0.00216 0.00252 1.76810 A6 2.00081 0.00001 0.00000 0.00560 0.00558 2.00640 A7 2.08444 0.00040 0.00000 0.00502 0.00458 2.08902 A8 2.11456 -0.00006 0.00000 0.00315 0.00299 2.11755 A9 2.06556 -0.00025 0.00000 0.00076 0.00025 2.06581 A10 2.11156 -0.00020 0.00000 0.00900 0.00881 2.12037 A11 2.06653 0.00013 0.00000 -0.00221 -0.00248 2.06405 A12 2.08867 0.00010 0.00000 -0.00026 -0.00049 2.08817 A13 1.72980 -0.00015 0.00000 0.01005 0.00928 1.73908 A14 2.09594 -0.00012 0.00000 -0.00436 -0.00434 2.09161 A15 2.10764 0.00044 0.00000 0.00617 0.00624 2.11388 A16 1.77525 0.00013 0.00000 -0.00274 -0.00220 1.77305 A17 1.57006 -0.00038 0.00000 -0.02950 -0.02943 1.54063 A18 2.00308 -0.00015 0.00000 0.00712 0.00690 2.00998 A19 1.90971 0.00170 0.00000 0.00720 0.00588 1.91559 A20 1.57185 -0.00072 0.00000 0.01348 0.01390 1.58575 A21 1.59680 -0.00127 0.00000 -0.01709 -0.01655 1.58025 A22 2.09122 0.00026 0.00000 0.00615 0.00622 2.09744 A23 2.08414 0.00037 0.00000 0.01008 0.01012 2.09426 A24 2.02694 -0.00060 0.00000 -0.01942 -0.01941 2.00753 A25 1.92183 -0.00060 0.00000 0.00405 0.00267 1.92450 A26 1.55545 0.00070 0.00000 0.01299 0.01355 1.56901 A27 1.59025 0.00088 0.00000 -0.01513 -0.01455 1.57570 A28 2.09873 -0.00030 0.00000 -0.00183 -0.00185 2.09688 A29 2.09431 -0.00025 0.00000 0.00586 0.00602 2.10033 A30 2.01212 0.00019 0.00000 -0.00536 -0.00536 2.00677 D1 1.89327 0.00079 0.00000 0.05800 0.05834 1.95161 D2 -1.03874 0.00035 0.00000 0.00832 0.00881 -1.02993 D3 -2.75005 0.00044 0.00000 0.06176 0.06175 -2.68830 D4 0.60112 0.00000 0.00000 0.01208 0.01222 0.61334 D5 -0.01163 0.00050 0.00000 0.05374 0.05384 0.04221 D6 -2.94365 0.00006 0.00000 0.00406 0.00431 -2.93933 D7 0.83444 0.00012 0.00000 0.05963 0.05982 0.89426 D8 -1.29214 -0.00024 0.00000 0.04578 0.04577 -1.24637 D9 2.96391 0.00040 0.00000 0.06505 0.06514 3.02905 D10 -1.29037 0.00019 0.00000 0.06580 0.06594 -1.22443 D11 2.86624 -0.00017 0.00000 0.05194 0.05188 2.91812 D12 0.83910 0.00047 0.00000 0.07121 0.07126 0.91036 D13 2.98994 0.00012 0.00000 0.05945 0.05961 3.04955 D14 0.86336 -0.00025 0.00000 0.04560 0.04556 0.90891 D15 -1.16378 0.00039 0.00000 0.06487 0.06493 -1.09885 D16 0.02170 0.00002 0.00000 -0.02964 -0.02957 -0.00787 D17 2.96888 0.00017 0.00000 0.00851 0.00830 2.97718 D18 -2.91252 -0.00048 0.00000 -0.07929 -0.07896 -2.99148 D19 0.03467 -0.00033 0.00000 -0.04114 -0.04109 -0.00643 D20 1.04745 -0.00015 0.00000 -0.01333 -0.01382 1.03363 D21 2.95514 -0.00014 0.00000 -0.01155 -0.01192 2.94322 D22 -0.61806 0.00029 0.00000 0.01410 0.01402 -0.60404 D23 -1.89730 -0.00031 0.00000 -0.05176 -0.05201 -1.94931 D24 0.01039 -0.00029 0.00000 -0.04998 -0.05010 -0.03971 D25 2.72038 0.00014 0.00000 -0.02433 -0.02416 2.69622 D26 -0.97763 -0.00011 0.00000 0.08414 0.08407 -0.89356 D27 -3.10809 0.00004 0.00000 0.07978 0.07968 -3.02842 D28 1.16315 -0.00015 0.00000 0.08484 0.08485 1.24801 D29 -3.13294 0.00003 0.00000 0.08616 0.08616 -3.04678 D30 1.01978 0.00018 0.00000 0.08180 0.08177 1.10155 D31 -0.99216 -0.00001 0.00000 0.08685 0.08694 -0.90522 D32 1.13750 0.00025 0.00000 0.08587 0.08576 1.22326 D33 -0.99297 0.00040 0.00000 0.08151 0.08137 -0.91160 D34 -3.00491 0.00021 0.00000 0.08657 0.08655 -2.91836 D35 0.08529 -0.00028 0.00000 -0.08540 -0.08542 -0.00013 D36 1.85197 0.00006 0.00000 -0.06727 -0.06749 1.78448 D37 -1.72304 -0.00085 0.00000 -0.07205 -0.07192 -1.79496 D38 1.86084 0.00007 0.00000 -0.06088 -0.06099 1.79985 D39 -2.65566 0.00041 0.00000 -0.04275 -0.04305 -2.69872 D40 0.05251 -0.00051 0.00000 -0.04753 -0.04749 0.00502 D41 -1.71798 0.00001 0.00000 -0.07380 -0.07362 -1.79160 D42 0.04870 0.00034 0.00000 -0.05567 -0.05569 -0.00699 D43 2.75688 -0.00057 0.00000 -0.06045 -0.06013 2.69675 Item Value Threshold Converged? Maximum Force 0.003141 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.174549 0.001800 NO RMS Displacement 0.044725 0.001200 NO Predicted change in Energy=-3.366937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608327 0.559654 0.133606 2 6 0 0.111489 1.730797 0.263979 3 1 0 -0.411411 2.700141 0.225192 4 6 0 1.509239 1.729525 0.255225 5 6 0 2.228567 0.558138 0.125291 6 1 0 2.031760 2.698789 0.203607 7 6 0 0.105440 -0.109107 -1.753335 8 6 0 1.486057 -0.109675 -1.756512 9 1 0 -0.448157 0.691546 -2.265030 10 1 0 -0.444856 -1.055231 -1.637894 11 1 0 2.038361 -1.053588 -1.637233 12 1 0 2.040440 0.691348 -2.265627 13 1 0 3.310116 0.598882 -0.065972 14 1 0 1.866095 -0.383861 0.565019 15 1 0 -0.245005 -0.384160 0.568389 16 1 0 -1.691506 0.600005 -0.047765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380836 0.000000 3 H 2.151476 1.102070 0.000000 4 C 2.422288 1.397778 2.152184 0.000000 5 C 2.836907 2.424125 3.401124 1.380748 0.000000 6 H 3.398656 2.151301 2.443268 1.102346 2.151106 7 C 2.125383 2.730355 3.474705 3.063583 2.912408 8 C 2.899482 3.059274 3.927162 2.725855 2.130371 9 H 2.407594 2.790902 3.199532 3.355666 3.591140 10 H 2.402663 3.418858 4.192258 3.893232 3.585940 11 H 3.569787 3.883328 4.853915 3.406917 2.395898 12 H 3.576260 3.346672 4.031253 2.777532 2.402005 13 H 3.923718 3.409004 4.283670 2.150506 1.099086 14 H 2.683114 2.764244 3.848842 2.165576 1.100958 15 H 1.100828 2.166286 3.107794 2.764618 2.683807 16 H 1.099000 2.150969 2.474615 3.407696 3.924114 6 7 8 9 10 6 H 0.000000 7 C 3.927418 0.000000 8 C 3.468044 1.380622 0.000000 9 H 4.034004 1.099703 2.154468 0.000000 10 H 4.859776 1.100592 2.153270 1.855948 0.000000 11 H 4.179601 2.154462 1.100108 3.101999 2.483217 12 H 3.182296 2.155783 1.099171 2.488597 3.101819 13 H 2.473151 3.690311 2.585956 4.355349 4.393954 14 H 3.108183 2.924066 2.368357 3.810701 3.262522 15 H 3.849845 2.364079 2.911544 3.037545 2.314727 16 H 4.281448 2.576979 3.677006 2.543730 2.611982 11 12 13 14 15 11 H 0.000000 12 H 1.854639 0.000000 13 H 2.610915 2.541478 0.000000 14 H 2.308273 3.032990 1.857183 0.000000 15 H 3.244482 3.796265 3.742682 2.111103 0.000000 16 H 4.378662 4.342197 5.001655 3.741660 1.854883 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343335 1.425929 0.505877 2 6 0 1.242768 0.733783 -0.280673 3 1 0 1.841794 1.275370 -1.030612 4 6 0 1.280364 -0.663486 -0.283934 5 6 0 0.427399 -1.409732 0.504755 6 1 0 1.903400 -1.167098 -1.041144 7 6 0 -1.486189 0.652024 -0.249878 8 6 0 -1.444516 -0.727969 -0.249973 9 1 0 -1.353145 1.209104 -1.188658 10 1 0 -2.047115 1.185452 0.532501 11 1 0 -1.965633 -1.296427 0.534585 12 1 0 -1.273653 -1.278221 -1.186030 13 1 0 0.346618 -2.494623 0.348310 14 1 0 0.117174 -1.055907 1.500083 15 1 0 0.051567 1.054176 1.500108 16 1 0 0.200023 2.504880 0.353806 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3805912 3.8272057 2.4327046 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0442136266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.343335 1.425929 0.505877 2 C 2 1.925 1.100 1.242768 0.733783 -0.280673 3 H 3 1.443 1.100 1.841794 1.275370 -1.030612 4 C 4 1.925 1.100 1.280364 -0.663486 -0.283934 5 C 5 1.925 1.100 0.427399 -1.409732 0.504755 6 H 6 1.443 1.100 1.903400 -1.167098 -1.041144 7 C 7 1.925 1.100 -1.486189 0.652024 -0.249878 8 C 8 1.925 1.100 -1.444516 -0.727969 -0.249973 9 H 9 1.443 1.100 -1.353145 1.209104 -1.188658 10 H 10 1.443 1.100 -2.047115 1.185452 0.532501 11 H 11 1.443 1.100 -1.965633 -1.296427 0.534585 12 H 12 1.443 1.100 -1.273653 -1.278221 -1.186030 13 H 13 1.443 1.100 0.346618 -2.494623 0.348310 14 H 14 1.443 1.100 0.117174 -1.055907 1.500083 15 H 15 1.443 1.100 0.051567 1.054176 1.500108 16 H 16 1.443 1.100 0.200023 2.504880 0.353806 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=4695405. Error on total polarization charges = 0.00013 SCF Done: E(RAM1) = 0.110420765892 A.U. after 14 cycles Convg = 0.3784D-08 -V/T = 1.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000414874 0.000655876 0.001386578 2 6 -0.001378765 -0.000553496 0.000655074 3 1 0.000051608 0.000090168 -0.001227228 4 6 0.001773576 -0.000155508 0.001119012 5 6 -0.000449419 0.001212580 0.001492699 6 1 -0.000044239 0.000004409 -0.001029679 7 6 0.000679038 -0.000192059 -0.001779850 8 6 -0.000118477 -0.000349245 -0.001544221 9 1 -0.000028867 0.000415850 0.000504720 10 1 -0.000121037 0.000210836 0.000959534 11 1 0.000027605 -0.000271394 0.000599923 12 1 -0.000051047 0.000612693 0.000006362 13 1 -0.000035860 -0.000563308 0.000060256 14 1 0.000136051 -0.000358303 -0.000720908 15 1 0.000156278 -0.000444440 -0.000639700 16 1 -0.000181570 -0.000314660 0.000157427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001779850 RMS 0.000739465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001390210 RMS 0.000341938 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10366 0.00104 0.00764 0.01025 0.01352 Eigenvalues --- 0.01651 0.01704 0.02158 0.02460 0.02994 Eigenvalues --- 0.03208 0.03359 0.03510 0.04040 0.04350 Eigenvalues --- 0.04571 0.04770 0.05557 0.06020 0.06788 Eigenvalues --- 0.06843 0.08108 0.08208 0.10907 0.11668 Eigenvalues --- 0.12076 0.12953 0.14034 0.33797 0.35455 Eigenvalues --- 0.36359 0.38718 0.38848 0.39327 0.39363 Eigenvalues --- 0.41616 0.42287 0.42429 0.42715 0.49854 Eigenvalues --- 0.74843 0.76080 Eigenvectors required to have negative eigenvalues: R9 R2 D39 D43 R12 1 -0.57679 -0.55948 0.19347 -0.18874 0.18536 D25 D3 R6 D22 D4 1 -0.14831 0.14302 -0.14240 -0.14137 0.13317 RFO step: Lambda0=3.448236594D-05 Lambda=-2.44185290D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02300052 RMS(Int)= 0.00028138 Iteration 2 RMS(Cart)= 0.00031990 RMS(Int)= 0.00008188 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60940 -0.00025 0.00000 0.00263 0.00262 2.61202 R2 4.01639 0.00042 0.00000 -0.01231 -0.01238 4.00401 R3 2.08026 0.00018 0.00000 0.00104 0.00104 2.08130 R4 2.07681 0.00014 0.00000 0.00014 0.00014 2.07694 R5 2.08261 0.00010 0.00000 -0.00041 -0.00041 2.08220 R6 2.64142 0.00139 0.00000 0.00133 0.00134 2.64276 R7 2.60924 -0.00046 0.00000 0.00297 0.00300 2.61224 R8 2.08313 0.00003 0.00000 -0.00115 -0.00115 2.08198 R9 4.02582 0.00068 0.00000 -0.03373 -0.03367 3.99214 R10 2.07697 -0.00007 0.00000 0.00024 0.00024 2.07722 R11 2.08051 -0.00002 0.00000 0.00060 0.00060 2.08111 R12 2.60900 -0.00015 0.00000 0.00714 0.00713 2.61613 R13 2.07814 0.00009 0.00000 0.00018 0.00018 2.07832 R14 2.07982 -0.00002 0.00000 -0.00040 -0.00040 2.07942 R15 2.07890 0.00031 0.00000 0.00139 0.00139 2.08029 R16 2.07713 0.00042 0.00000 0.00203 0.00203 2.07917 A1 1.74734 -0.00075 0.00000 -0.01891 -0.01907 1.72827 A2 2.11511 0.00025 0.00000 -0.00197 -0.00189 2.11322 A3 2.09235 0.00020 0.00000 0.00425 0.00427 2.09662 A4 1.54083 0.00007 0.00000 0.01122 0.01117 1.55200 A5 1.76810 0.00008 0.00000 0.00814 0.00831 1.77642 A6 2.00640 -0.00020 0.00000 -0.00214 -0.00221 2.00418 A7 2.08902 -0.00015 0.00000 0.00080 0.00066 2.08967 A8 2.11755 0.00022 0.00000 -0.00642 -0.00654 2.11102 A9 2.06581 -0.00011 0.00000 0.00139 0.00121 2.06702 A10 2.12037 -0.00011 0.00000 -0.00946 -0.00956 2.11081 A11 2.06405 0.00012 0.00000 0.00377 0.00356 2.06761 A12 2.08817 -0.00006 0.00000 0.00112 0.00091 2.08908 A13 1.73908 -0.00034 0.00000 0.00256 0.00252 1.74160 A14 2.09161 0.00021 0.00000 0.00229 0.00226 2.09386 A15 2.11388 0.00036 0.00000 0.00084 0.00081 2.11469 A16 1.77305 -0.00024 0.00000 -0.00206 -0.00201 1.77104 A17 1.54063 -0.00003 0.00000 0.01340 0.01337 1.55400 A18 2.00998 -0.00032 0.00000 -0.00866 -0.00868 2.00131 A19 1.91559 0.00054 0.00000 0.00159 0.00127 1.91686 A20 1.58575 -0.00038 0.00000 0.00617 0.00631 1.59206 A21 1.58025 -0.00076 0.00000 -0.01523 -0.01510 1.56515 A22 2.09744 0.00006 0.00000 -0.00376 -0.00372 2.09372 A23 2.09426 0.00009 0.00000 0.00163 0.00159 2.09586 A24 2.00753 0.00008 0.00000 0.00564 0.00564 2.01317 A25 1.92450 -0.00027 0.00000 -0.00754 -0.00773 1.91677 A26 1.56901 -0.00010 0.00000 0.01817 0.01826 1.58727 A27 1.57570 0.00008 0.00000 0.00871 0.00876 1.58447 A28 2.09688 -0.00005 0.00000 -0.00579 -0.00581 2.09107 A29 2.10033 0.00000 0.00000 -0.00751 -0.00748 2.09285 A30 2.00677 0.00020 0.00000 0.00624 0.00607 2.01283 D1 1.95161 -0.00055 0.00000 -0.05027 -0.05016 1.90145 D2 -1.02993 -0.00022 0.00000 -0.01928 -0.01912 -1.04905 D3 -2.68830 -0.00087 0.00000 -0.04907 -0.04908 -2.73738 D4 0.61334 -0.00055 0.00000 -0.01809 -0.01804 0.59530 D5 0.04221 -0.00022 0.00000 -0.04915 -0.04910 -0.00689 D6 -2.93933 0.00010 0.00000 -0.01816 -0.01806 -2.95739 D7 0.89426 0.00018 0.00000 0.04068 0.04072 0.93498 D8 -1.24637 0.00014 0.00000 0.04170 0.04169 -1.20468 D9 3.02905 0.00008 0.00000 0.03627 0.03630 3.06536 D10 -1.22443 -0.00003 0.00000 0.04194 0.04201 -1.18241 D11 2.91812 -0.00007 0.00000 0.04296 0.04299 2.96111 D12 0.91036 -0.00013 0.00000 0.03753 0.03760 0.94796 D13 3.04955 0.00015 0.00000 0.04131 0.04131 3.09086 D14 0.90891 0.00011 0.00000 0.04233 0.04229 0.95120 D15 -1.09885 0.00005 0.00000 0.03690 0.03690 -1.06195 D16 -0.00787 0.00017 0.00000 0.00744 0.00749 -0.00038 D17 2.97718 -0.00024 0.00000 -0.02590 -0.02592 2.95126 D18 -2.99148 0.00049 0.00000 0.03806 0.03817 -2.95331 D19 -0.00643 0.00008 0.00000 0.00473 0.00476 -0.00167 D20 1.03363 0.00026 0.00000 0.01081 0.01075 1.04438 D21 2.94322 -0.00019 0.00000 0.01090 0.01086 2.95408 D22 -0.60404 0.00043 0.00000 -0.00684 -0.00687 -0.61090 D23 -1.94931 0.00066 0.00000 0.04438 0.04436 -1.90495 D24 -0.03971 0.00021 0.00000 0.04447 0.04446 0.00475 D25 2.69622 0.00083 0.00000 0.02673 0.02673 2.72295 D26 -0.89356 -0.00022 0.00000 0.00901 0.00894 -0.88462 D27 -3.02842 -0.00006 0.00000 0.00915 0.00915 -3.01926 D28 1.24801 -0.00026 0.00000 0.00282 0.00273 1.25073 D29 -3.04678 -0.00024 0.00000 0.00633 0.00629 -3.04049 D30 1.10155 -0.00008 0.00000 0.00646 0.00651 1.10806 D31 -0.90522 -0.00028 0.00000 0.00013 0.00008 -0.90513 D32 1.22326 0.00011 0.00000 0.01246 0.01244 1.23570 D33 -0.91160 0.00027 0.00000 0.01260 0.01266 -0.89894 D34 -2.91836 0.00008 0.00000 0.00627 0.00623 -2.91213 D35 -0.00013 -0.00010 0.00000 -0.02964 -0.02963 -0.02977 D36 1.78448 -0.00043 0.00000 -0.01472 -0.01476 1.76972 D37 -1.79496 -0.00001 0.00000 -0.03167 -0.03166 -1.82662 D38 1.79985 -0.00018 0.00000 -0.02267 -0.02270 1.77716 D39 -2.69872 -0.00051 0.00000 -0.00775 -0.00782 -2.70654 D40 0.00502 -0.00009 0.00000 -0.02470 -0.02472 -0.01970 D41 -1.79160 0.00046 0.00000 -0.01237 -0.01231 -1.80391 D42 -0.00699 0.00012 0.00000 0.00256 0.00257 -0.00442 D43 2.69675 0.00054 0.00000 -0.01439 -0.01433 2.68243 Item Value Threshold Converged? Maximum Force 0.001390 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.085154 0.001800 NO RMS Displacement 0.023074 0.001200 NO Predicted change in Energy=-1.092336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602292 0.543793 0.144619 2 6 0 0.105253 1.725426 0.261481 3 1 0 -0.423384 2.688953 0.182482 4 6 0 1.503696 1.730434 0.251359 5 6 0 2.217742 0.553601 0.124635 6 1 0 2.024729 2.697168 0.163187 7 6 0 0.109790 -0.083947 -1.749671 8 6 0 1.494011 -0.105726 -1.747362 9 1 0 -0.425788 0.736608 -2.249074 10 1 0 -0.456786 -1.021431 -1.645031 11 1 0 2.026079 -1.063032 -1.636360 12 1 0 2.056077 0.688311 -2.261298 13 1 0 3.301076 0.585678 -0.058755 14 1 0 1.855268 -0.384128 0.574170 15 1 0 -0.218409 -0.393838 0.576491 16 1 0 -1.688762 0.565335 -0.019933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382220 0.000000 3 H 2.152940 1.101854 0.000000 4 C 2.419648 1.398488 2.153402 0.000000 5 C 2.820122 2.419609 3.396854 1.382337 0.000000 6 H 3.396853 2.153678 2.448203 1.101737 2.152584 7 C 2.118833 2.705287 3.421471 3.039584 2.891877 8 C 2.897578 3.052411 3.900120 2.714123 2.112551 9 H 2.407924 2.750027 3.118352 3.311006 3.557560 10 H 2.382005 3.390560 4.136166 3.874602 3.572891 11 H 3.558386 3.881607 4.835851 3.411718 2.398196 12 H 3.588349 3.353465 4.015265 2.775714 2.395195 13 H 3.908888 3.408058 4.284106 2.153418 1.099215 14 H 2.661795 2.758721 3.845712 2.167760 1.101275 15 H 1.101377 2.166857 3.114620 2.753886 2.652668 16 H 1.099071 2.154877 2.480303 3.409229 3.909196 6 7 8 9 10 6 H 0.000000 7 C 3.880801 0.000000 8 C 3.433377 1.384394 0.000000 9 H 3.958261 1.099799 2.155660 0.000000 10 H 4.822401 1.100379 2.157451 1.859174 0.000000 11 H 4.168630 2.154904 1.100842 3.102543 2.483229 12 H 3.148748 2.155499 1.100247 2.482364 3.101207 13 H 2.477238 3.673133 2.568058 4.325482 4.384131 14 H 3.113199 2.921821 2.365908 3.798680 3.267507 15 H 3.841459 2.369552 2.900980 3.050366 2.320745 16 H 4.285821 2.578440 3.682985 2.567783 2.583900 11 12 13 14 15 11 H 0.000000 12 H 1.859745 0.000000 13 H 2.613944 2.532144 0.000000 14 H 2.318735 3.038145 1.852426 0.000000 15 H 3.222151 3.794388 3.708068 2.073701 0.000000 16 H 4.366288 4.366081 4.990031 3.716798 1.854096 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431763 1.395850 0.519349 2 6 0 1.279624 0.657585 -0.284784 3 1 0 1.876202 1.164357 -1.060258 4 6 0 1.230345 -0.740025 -0.289973 5 6 0 0.332516 -1.422508 0.509386 6 1 0 1.788390 -1.282251 -1.069974 7 6 0 -1.424325 0.740229 -0.264584 8 6 0 -1.481603 -0.642788 -0.241534 9 1 0 -1.236786 1.266473 -1.211924 10 1 0 -1.949196 1.326912 0.504278 11 1 0 -2.050227 -1.153830 0.550523 12 1 0 -1.357852 -1.212655 -1.174530 13 1 0 0.181707 -2.502088 0.367830 14 1 0 0.058919 -1.047263 1.507956 15 1 0 0.120987 1.025509 1.508944 16 1 0 0.357926 2.484782 0.389990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3835670 3.8610058 2.4606937 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2454891009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.431763 1.395850 0.519349 2 C 2 1.925 1.100 1.279624 0.657585 -0.284784 3 H 3 1.443 1.100 1.876202 1.164357 -1.060258 4 C 4 1.925 1.100 1.230345 -0.740025 -0.289973 5 C 5 1.925 1.100 0.332516 -1.422508 0.509386 6 H 6 1.443 1.100 1.788390 -1.282251 -1.069974 7 C 7 1.925 1.100 -1.424325 0.740229 -0.264584 8 C 8 1.925 1.100 -1.481603 -0.642788 -0.241534 9 H 9 1.443 1.100 -1.236786 1.266473 -1.211924 10 H 10 1.443 1.100 -1.949196 1.326912 0.504278 11 H 11 1.443 1.100 -2.050227 -1.153830 0.550523 12 H 12 1.443 1.100 -1.357852 -1.212655 -1.174530 13 H 13 1.443 1.100 0.181707 -2.502088 0.367830 14 H 14 1.443 1.100 0.058919 -1.047263 1.507956 15 H 15 1.443 1.100 0.120987 1.025509 1.508944 16 H 16 1.443 1.100 0.357926 2.484782 0.389990 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=4690399. Error on total polarization charges = 0.00013 SCF Done: E(RAM1) = 0.110377068268 A.U. after 14 cycles Convg = 0.4006D-08 -V/T = 1.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057331 -0.000388704 -0.000374951 2 6 0.001407683 0.000442190 -0.000541357 3 1 -0.000064404 0.000084117 0.000437299 4 6 -0.001683870 0.000396452 -0.000793074 5 6 0.000786956 -0.000927175 -0.000137483 6 1 0.000027252 0.000161851 0.000378900 7 6 0.000068500 0.000229343 0.001010032 8 6 -0.000480810 0.000511127 0.000320846 9 1 -0.000098123 -0.000210231 -0.000088194 10 1 0.000059717 -0.000117899 -0.000167249 11 1 0.000116395 0.000381943 0.000292308 12 1 0.000011622 -0.000250673 0.000098809 13 1 0.000063844 -0.000022199 -0.000160408 14 1 0.000172815 -0.000173893 -0.000078305 15 1 -0.000546122 -0.000119083 0.000024852 16 1 0.000101213 0.000002837 -0.000222026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683870 RMS 0.000474871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000992534 RMS 0.000249462 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10650 0.00132 0.00908 0.01070 0.01455 Eigenvalues --- 0.01514 0.01723 0.02161 0.02444 0.02993 Eigenvalues --- 0.03190 0.03363 0.03534 0.04029 0.04356 Eigenvalues --- 0.04557 0.04771 0.05562 0.05961 0.06795 Eigenvalues --- 0.06862 0.08028 0.08388 0.11008 0.11632 Eigenvalues --- 0.11990 0.12960 0.14038 0.33809 0.35456 Eigenvalues --- 0.36369 0.38718 0.38848 0.39327 0.39363 Eigenvalues --- 0.41621 0.42288 0.42436 0.42714 0.49875 Eigenvalues --- 0.74879 0.76091 Eigenvectors required to have negative eigenvalues: R9 R2 D43 D39 R12 1 -0.57738 -0.56622 -0.19147 0.18719 0.18431 R6 D25 D22 D3 D4 1 -0.14368 -0.14329 -0.14205 0.13480 0.13086 RFO step: Lambda0=8.986180949D-06 Lambda=-8.51587650D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01396044 RMS(Int)= 0.00010127 Iteration 2 RMS(Cart)= 0.00012399 RMS(Int)= 0.00003463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61202 0.00061 0.00000 -0.00037 -0.00035 2.61167 R2 4.00401 -0.00072 0.00000 -0.00315 -0.00318 4.00084 R3 2.08130 -0.00008 0.00000 -0.00027 -0.00027 2.08103 R4 2.07694 -0.00007 0.00000 0.00027 0.00027 2.07722 R5 2.08220 0.00007 0.00000 0.00048 0.00048 2.08268 R6 2.64276 -0.00080 0.00000 -0.00138 -0.00137 2.64139 R7 2.61224 0.00099 0.00000 -0.00056 -0.00056 2.61168 R8 2.08198 0.00012 0.00000 0.00073 0.00073 2.08271 R9 3.99214 -0.00075 0.00000 0.00957 0.00959 4.00173 R10 2.07722 0.00009 0.00000 -0.00002 -0.00002 2.07720 R11 2.08111 0.00006 0.00000 -0.00020 -0.00020 2.08091 R12 2.61613 -0.00019 0.00000 -0.00234 -0.00235 2.61377 R13 2.07832 -0.00007 0.00000 0.00009 0.00009 2.07841 R14 2.07942 0.00005 0.00000 0.00036 0.00036 2.07978 R15 2.08029 -0.00025 0.00000 -0.00057 -0.00057 2.07972 R16 2.07917 -0.00022 0.00000 -0.00076 -0.00076 2.07840 A1 1.72827 -0.00022 0.00000 0.00746 0.00736 1.73564 A2 2.11322 0.00012 0.00000 0.00294 0.00295 2.11616 A3 2.09662 0.00011 0.00000 -0.00207 -0.00206 2.09456 A4 1.55200 0.00007 0.00000 -0.00191 -0.00193 1.55008 A5 1.77642 0.00002 0.00000 -0.00375 -0.00367 1.77274 A6 2.00418 -0.00018 0.00000 -0.00165 -0.00166 2.00252 A7 2.08967 -0.00003 0.00000 -0.00167 -0.00166 2.08801 A8 2.11102 0.00014 0.00000 0.00388 0.00387 2.11488 A9 2.06702 -0.00009 0.00000 -0.00129 -0.00130 2.06572 A10 2.11081 0.00032 0.00000 0.00437 0.00434 2.11515 A11 2.06761 -0.00025 0.00000 -0.00199 -0.00199 2.06562 A12 2.08908 -0.00004 0.00000 -0.00138 -0.00138 2.08771 A13 1.74160 -0.00054 0.00000 -0.00594 -0.00597 1.73563 A14 2.09386 0.00012 0.00000 0.00010 0.00011 2.09397 A15 2.11469 0.00010 0.00000 0.00189 0.00186 2.11654 A16 1.77104 0.00026 0.00000 0.00233 0.00235 1.77339 A17 1.55400 0.00001 0.00000 -0.00419 -0.00418 1.54982 A18 2.00131 -0.00010 0.00000 0.00131 0.00130 2.00261 A19 1.91686 0.00000 0.00000 0.00224 0.00207 1.91893 A20 1.59206 0.00003 0.00000 -0.00546 -0.00540 1.58666 A21 1.56515 0.00011 0.00000 0.00557 0.00566 1.57081 A22 2.09372 -0.00010 0.00000 0.00166 0.00168 2.09540 A23 2.09586 0.00008 0.00000 -0.00137 -0.00138 2.09448 A24 2.01317 -0.00004 0.00000 -0.00143 -0.00143 2.01174 A25 1.91677 0.00047 0.00000 0.00282 0.00269 1.91946 A26 1.58727 -0.00049 0.00000 -0.01543 -0.01538 1.57189 A27 1.58447 -0.00011 0.00000 0.00060 0.00066 1.58513 A28 2.09107 0.00022 0.00000 0.00321 0.00320 2.09427 A29 2.09285 -0.00008 0.00000 0.00301 0.00300 2.09584 A30 2.01283 -0.00010 0.00000 -0.00136 -0.00140 2.01143 D1 1.90145 0.00020 0.00000 0.01323 0.01327 1.91472 D2 -1.04905 0.00007 0.00000 0.00775 0.00781 -1.04124 D3 -2.73738 0.00017 0.00000 0.01616 0.01615 -2.72123 D4 0.59530 0.00005 0.00000 0.01068 0.01070 0.60600 D5 -0.00689 0.00028 0.00000 0.01355 0.01357 0.00668 D6 -2.95739 0.00015 0.00000 0.00807 0.00811 -2.94928 D7 0.93498 -0.00022 0.00000 -0.02983 -0.02982 0.90517 D8 -1.20468 -0.00012 0.00000 -0.02980 -0.02979 -1.23447 D9 3.06536 -0.00008 0.00000 -0.02847 -0.02844 3.03691 D10 -1.18241 -0.00034 0.00000 -0.03303 -0.03303 -1.21544 D11 2.96111 -0.00023 0.00000 -0.03300 -0.03300 2.92811 D12 0.94796 -0.00020 0.00000 -0.03167 -0.03165 0.91631 D13 3.09086 -0.00017 0.00000 -0.03063 -0.03063 3.06023 D14 0.95120 -0.00007 0.00000 -0.03060 -0.03061 0.92059 D15 -1.06195 -0.00003 0.00000 -0.02927 -0.02926 -1.09121 D16 -0.00038 -0.00004 0.00000 -0.00035 -0.00034 -0.00072 D17 2.95126 0.00012 0.00000 0.00546 0.00545 2.95670 D18 -2.95331 -0.00017 0.00000 -0.00572 -0.00568 -2.95899 D19 -0.00167 -0.00001 0.00000 0.00009 0.00011 -0.00156 D20 1.04438 -0.00017 0.00000 -0.00320 -0.00324 1.04114 D21 2.95408 -0.00018 0.00000 -0.00433 -0.00435 2.94974 D22 -0.61090 0.00013 0.00000 0.00504 0.00504 -0.60587 D23 -1.90495 -0.00031 0.00000 -0.00903 -0.00905 -1.91399 D24 0.00475 -0.00031 0.00000 -0.01015 -0.01015 -0.00540 D25 2.72295 0.00000 0.00000 -0.00078 -0.00077 2.72219 D26 -0.88462 0.00011 0.00000 -0.01729 -0.01729 -0.90191 D27 -3.01926 -0.00003 0.00000 -0.01475 -0.01475 -3.03401 D28 1.25073 0.00008 0.00000 -0.01306 -0.01306 1.23767 D29 -3.04049 0.00008 0.00000 -0.01607 -0.01606 -3.05655 D30 1.10806 -0.00006 0.00000 -0.01353 -0.01353 1.09453 D31 -0.90513 0.00005 0.00000 -0.01183 -0.01184 -0.91697 D32 1.23570 0.00017 0.00000 -0.01668 -0.01667 1.21904 D33 -0.89894 0.00003 0.00000 -0.01414 -0.01413 -0.91307 D34 -2.91213 0.00014 0.00000 -0.01244 -0.01244 -2.92457 D35 -0.02977 0.00018 0.00000 0.02785 0.02789 -0.00188 D36 1.76972 -0.00002 0.00000 0.01196 0.01196 1.78168 D37 -1.82662 0.00005 0.00000 0.02368 0.02371 -1.80291 D38 1.77716 0.00016 0.00000 0.02334 0.02334 1.80049 D39 -2.70654 -0.00004 0.00000 0.00745 0.00740 -2.69914 D40 -0.01970 0.00003 0.00000 0.01917 0.01916 -0.00053 D41 -1.80391 0.00000 0.00000 0.02004 0.02008 -1.78382 D42 -0.00442 -0.00020 0.00000 0.00415 0.00415 -0.00027 D43 2.68243 -0.00013 0.00000 0.01587 0.01591 2.69834 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.050111 0.001800 NO RMS Displacement 0.013951 0.001200 NO Predicted change in Energy=-3.874073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606369 0.551486 0.138441 2 6 0 0.110102 1.726963 0.260673 3 1 0 -0.413264 2.694182 0.188432 4 6 0 1.507852 1.726348 0.254336 5 6 0 2.222478 0.550336 0.126484 6 1 0 2.031296 2.693052 0.175831 7 6 0 0.107619 -0.096150 -1.746532 8 6 0 1.490756 -0.098452 -1.751809 9 1 0 -0.443850 0.710090 -2.252021 10 1 0 -0.443884 -1.041493 -1.630641 11 1 0 2.039763 -1.045684 -1.639856 12 1 0 2.041452 0.705472 -2.261802 13 1 0 3.305682 0.583153 -0.057479 14 1 0 1.858198 -0.390664 0.567388 15 1 0 -0.238397 -0.389883 0.575631 16 1 0 -1.691133 0.584448 -0.036137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382034 0.000000 3 H 2.151961 1.102108 0.000000 4 C 2.421499 1.397764 2.152146 0.000000 5 C 2.828872 2.421692 3.398095 1.382042 0.000000 6 H 3.397790 2.152095 2.444593 1.102123 2.151794 7 C 2.117152 2.711572 3.435310 3.047232 2.898062 8 C 2.897136 3.047693 3.897260 2.711974 2.117624 9 H 2.401224 2.766681 3.145372 3.335227 3.576606 10 H 2.386134 3.398282 4.155145 3.875996 3.568038 11 H 3.565852 3.875974 4.831829 3.399272 2.387597 12 H 3.577127 3.337131 3.998030 2.767285 2.400156 13 H 3.917081 3.408996 4.283395 2.153211 1.099204 14 H 2.673151 2.763017 3.849601 2.168521 1.101171 15 H 1.101233 2.168338 3.113192 2.762435 2.672386 16 H 1.099217 2.153574 2.476763 3.409077 3.917136 6 7 8 9 10 6 H 0.000000 7 C 3.895595 0.000000 8 C 3.435182 1.383149 0.000000 9 H 3.994114 1.099846 2.155609 0.000000 10 H 4.830806 1.100572 2.155653 1.858536 0.000000 11 H 4.156313 2.155499 1.100541 3.102551 2.483668 12 H 3.145255 2.155879 1.099843 2.485326 3.102765 13 H 2.475917 3.679940 2.574742 4.346391 4.378762 14 H 3.113292 2.916418 2.366237 3.802651 3.248768 15 H 3.849134 2.366103 2.914083 3.041014 2.309644 16 H 4.283412 2.573747 3.678899 2.545907 2.596489 11 12 13 14 15 11 H 0.000000 12 H 1.858324 0.000000 13 H 2.599918 2.544067 0.000000 14 H 2.309533 3.039641 1.853102 0.000000 15 H 3.244760 3.801124 3.729359 2.096611 0.000000 16 H 4.375937 4.347462 4.996860 3.729992 1.853112 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380560 1.414582 0.511835 2 6 0 1.255562 0.700453 -0.284662 3 1 0 1.840992 1.224856 -1.057266 4 6 0 1.257049 -0.697311 -0.285242 5 6 0 0.384285 -1.414287 0.511167 6 1 0 1.842423 -1.219736 -1.059247 7 6 0 -1.455808 0.690133 -0.253187 8 6 0 -1.454716 -0.693015 -0.251835 9 1 0 -1.301413 1.240214 -1.192993 10 1 0 -1.999173 1.240837 0.529589 11 1 0 -1.997055 -1.242829 0.532233 12 1 0 -1.299994 -1.245110 -1.190401 13 1 0 0.273608 -2.498358 0.366976 14 1 0 0.087793 -1.049155 1.506832 15 1 0 0.084522 1.047453 1.506970 16 1 0 0.266706 2.498497 0.368855 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765532 3.8605207 2.4541701 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2044413181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.380560 1.414582 0.511835 2 C 2 1.925 1.100 1.255562 0.700453 -0.284662 3 H 3 1.443 1.100 1.840992 1.224856 -1.057266 4 C 4 1.925 1.100 1.257049 -0.697311 -0.285242 5 C 5 1.925 1.100 0.384285 -1.414287 0.511167 6 H 6 1.443 1.100 1.842423 -1.219736 -1.059247 7 C 7 1.925 1.100 -1.455808 0.690133 -0.253187 8 C 8 1.925 1.100 -1.454716 -0.693015 -0.251835 9 H 9 1.443 1.100 -1.301413 1.240214 -1.192993 10 H 10 1.443 1.100 -1.999173 1.240837 0.529589 11 H 11 1.443 1.100 -1.997055 -1.242829 0.532233 12 H 12 1.443 1.100 -1.299994 -1.245110 -1.190401 13 H 13 1.443 1.100 0.273608 -2.498358 0.366976 14 H 14 1.443 1.100 0.087793 -1.049155 1.506832 15 H 15 1.443 1.100 0.084522 1.047453 1.506970 16 H 16 1.443 1.100 0.266706 2.498497 0.368855 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=4708225. Error on total polarization charges = 0.00013 SCF Done: E(RAM1) = 0.110338796987 A.U. after 14 cycles Convg = 0.2052D-08 -V/T = 1.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050237 -0.000279639 0.000189621 2 6 0.000294140 0.000223506 -0.000255063 3 1 -0.000011230 0.000041480 0.000075136 4 6 -0.000284374 0.000202152 -0.000297570 5 6 0.000029673 -0.000218679 0.000193527 6 1 0.000007622 0.000051690 0.000134014 7 6 -0.000156052 0.000181498 0.000247882 8 6 0.000201101 0.000171685 0.000207532 9 1 0.000007887 -0.000068001 -0.000062630 10 1 0.000026456 -0.000036952 -0.000075471 11 1 -0.000006447 -0.000041276 -0.000021566 12 1 -0.000048159 -0.000054243 -0.000089459 13 1 -0.000001827 -0.000063586 -0.000097502 14 1 0.000013535 -0.000051471 -0.000039240 15 1 -0.000036130 -0.000042060 -0.000051132 16 1 0.000014041 -0.000016104 -0.000058078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297570 RMS 0.000139481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000264772 RMS 0.000061655 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10445 0.00104 0.00915 0.01081 0.01472 Eigenvalues --- 0.01625 0.01722 0.02160 0.02432 0.02997 Eigenvalues --- 0.03182 0.03362 0.03545 0.04037 0.04357 Eigenvalues --- 0.04643 0.04789 0.05599 0.05926 0.06796 Eigenvalues --- 0.06849 0.08049 0.08385 0.11028 0.11640 Eigenvalues --- 0.12008 0.12927 0.14040 0.33817 0.35456 Eigenvalues --- 0.36377 0.38719 0.38849 0.39327 0.39363 Eigenvalues --- 0.41627 0.42289 0.42438 0.42715 0.49925 Eigenvalues --- 0.74897 0.76090 Eigenvectors required to have negative eigenvalues: R9 R2 D39 D43 R12 1 -0.57332 -0.56630 0.19718 -0.19066 0.18743 R6 D22 D25 D3 D4 1 -0.14184 -0.13750 -0.13517 0.13093 0.12940 RFO step: Lambda0=6.934644479D-07 Lambda=-4.56842666D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00439747 RMS(Int)= 0.00001046 Iteration 2 RMS(Cart)= 0.00001246 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61167 0.00026 0.00000 -0.00021 -0.00022 2.61145 R2 4.00084 -0.00012 0.00000 0.00418 0.00418 4.00501 R3 2.08103 0.00000 0.00000 -0.00024 -0.00024 2.08079 R4 2.07722 -0.00001 0.00000 -0.00013 -0.00013 2.07709 R5 2.08268 0.00004 0.00000 0.00003 0.00003 2.08272 R6 2.64139 -0.00017 0.00000 0.00019 0.00020 2.64159 R7 2.61168 0.00026 0.00000 -0.00006 -0.00006 2.61162 R8 2.08271 0.00004 0.00000 -0.00007 -0.00007 2.08264 R9 4.00173 -0.00015 0.00000 0.00104 0.00104 4.00277 R10 2.07720 0.00001 0.00000 -0.00012 -0.00012 2.07707 R11 2.08091 0.00003 0.00000 -0.00003 -0.00003 2.08088 R12 2.61377 0.00008 0.00000 0.00003 0.00003 2.61380 R13 2.07841 -0.00002 0.00000 -0.00015 -0.00015 2.07826 R14 2.07978 0.00001 0.00000 0.00000 0.00000 2.07978 R15 2.07972 0.00003 0.00000 0.00019 0.00019 2.07991 R16 2.07840 -0.00002 0.00000 -0.00005 -0.00005 2.07836 A1 1.73564 -0.00008 0.00000 -0.00012 -0.00013 1.73551 A2 2.11616 0.00006 0.00000 0.00107 0.00107 2.11723 A3 2.09456 0.00000 0.00000 -0.00005 -0.00005 2.09451 A4 1.55008 0.00001 0.00000 -0.00266 -0.00266 1.54742 A5 1.77274 -0.00001 0.00000 -0.00075 -0.00075 1.77200 A6 2.00252 -0.00002 0.00000 0.00037 0.00037 2.00289 A7 2.08801 0.00003 0.00000 0.00058 0.00058 2.08859 A8 2.11488 -0.00001 0.00000 -0.00032 -0.00033 2.11455 A9 2.06572 -0.00001 0.00000 0.00036 0.00036 2.06607 A10 2.11515 -0.00001 0.00000 -0.00115 -0.00116 2.11400 A11 2.06562 -0.00002 0.00000 0.00074 0.00073 2.06635 A12 2.08771 0.00004 0.00000 0.00122 0.00121 2.08892 A13 1.73563 -0.00007 0.00000 -0.00102 -0.00103 1.73460 A14 2.09397 0.00003 0.00000 0.00124 0.00124 2.09521 A15 2.11654 0.00005 0.00000 0.00033 0.00033 2.11687 A16 1.77339 -0.00005 0.00000 -0.00189 -0.00188 1.77151 A17 1.54982 0.00000 0.00000 -0.00120 -0.00120 1.54862 A18 2.00261 -0.00003 0.00000 0.00002 0.00002 2.00263 A19 1.91893 0.00002 0.00000 0.00039 0.00037 1.91930 A20 1.58666 0.00004 0.00000 -0.00119 -0.00118 1.58548 A21 1.57081 0.00003 0.00000 0.00177 0.00177 1.57258 A22 2.09540 0.00001 0.00000 0.00060 0.00059 2.09599 A23 2.09448 -0.00004 0.00000 -0.00079 -0.00079 2.09370 A24 2.01174 0.00000 0.00000 -0.00024 -0.00024 2.01150 A25 1.91946 0.00000 0.00000 -0.00172 -0.00174 1.91772 A26 1.57189 0.00001 0.00000 -0.00054 -0.00053 1.57136 A27 1.58513 0.00005 0.00000 0.00394 0.00394 1.58907 A28 2.09427 -0.00003 0.00000 -0.00041 -0.00041 2.09386 A29 2.09584 -0.00001 0.00000 -0.00063 -0.00063 2.09521 A30 2.01143 0.00001 0.00000 0.00044 0.00044 2.01187 D1 1.91472 0.00002 0.00000 0.00298 0.00298 1.91770 D2 -1.04124 -0.00005 0.00000 -0.00091 -0.00091 -1.04215 D3 -2.72123 -0.00001 0.00000 -0.00003 -0.00003 -2.72126 D4 0.60600 -0.00008 0.00000 -0.00392 -0.00392 0.60208 D5 0.00668 0.00009 0.00000 0.00399 0.00399 0.01067 D6 -2.94928 0.00002 0.00000 0.00010 0.00010 -2.94918 D7 0.90517 0.00005 0.00000 -0.00602 -0.00602 0.89914 D8 -1.23447 0.00002 0.00000 -0.00624 -0.00625 -1.24072 D9 3.03691 0.00002 0.00000 -0.00603 -0.00603 3.03088 D10 -1.21544 0.00000 0.00000 -0.00661 -0.00662 -1.22205 D11 2.92811 -0.00003 0.00000 -0.00684 -0.00684 2.92127 D12 0.91631 -0.00003 0.00000 -0.00662 -0.00662 0.90968 D13 3.06023 0.00002 0.00000 -0.00637 -0.00637 3.05387 D14 0.92059 -0.00001 0.00000 -0.00659 -0.00659 0.91400 D15 -1.09121 -0.00001 0.00000 -0.00637 -0.00637 -1.09758 D16 -0.00072 0.00001 0.00000 0.00208 0.00208 0.00136 D17 2.95670 0.00009 0.00000 0.00718 0.00718 2.96388 D18 -2.95899 -0.00007 0.00000 -0.00179 -0.00179 -2.96078 D19 -0.00156 0.00002 0.00000 0.00331 0.00331 0.00175 D20 1.04114 0.00005 0.00000 0.00255 0.00255 1.04369 D21 2.94974 -0.00004 0.00000 0.00005 0.00004 2.94978 D22 -0.60587 0.00008 0.00000 0.00455 0.00455 -0.60132 D23 -1.91399 -0.00003 0.00000 -0.00256 -0.00256 -1.91656 D24 -0.00540 -0.00012 0.00000 -0.00507 -0.00507 -0.01047 D25 2.72219 0.00000 0.00000 -0.00057 -0.00056 2.72162 D26 -0.90191 -0.00005 0.00000 -0.00911 -0.00911 -0.91102 D27 -3.03401 -0.00002 0.00000 -0.00803 -0.00804 -3.04205 D28 1.23767 -0.00004 0.00000 -0.00849 -0.00849 1.22918 D29 -3.05655 -0.00004 0.00000 -0.00945 -0.00945 -3.06600 D30 1.09453 -0.00001 0.00000 -0.00837 -0.00837 1.08615 D31 -0.91697 -0.00002 0.00000 -0.00883 -0.00883 -0.92580 D32 1.21904 -0.00001 0.00000 -0.00907 -0.00907 1.20996 D33 -0.91307 0.00002 0.00000 -0.00800 -0.00800 -0.92107 D34 -2.92457 0.00001 0.00000 -0.00846 -0.00846 -2.93302 D35 -0.00188 0.00000 0.00000 0.00876 0.00875 0.00687 D36 1.78168 0.00000 0.00000 0.00672 0.00672 1.78839 D37 -1.80291 -0.00007 0.00000 0.00527 0.00527 -1.79763 D38 1.80049 0.00006 0.00000 0.00783 0.00782 1.80831 D39 -2.69914 0.00006 0.00000 0.00579 0.00579 -2.69335 D40 -0.00053 -0.00001 0.00000 0.00434 0.00434 0.00381 D41 -1.78382 -0.00002 0.00000 0.00666 0.00666 -1.77716 D42 -0.00027 -0.00002 0.00000 0.00463 0.00463 0.00436 D43 2.69834 -0.00009 0.00000 0.00318 0.00318 2.70152 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.014703 0.001800 NO RMS Displacement 0.004399 0.001200 NO Predicted change in Energy=-1.937570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606429 0.553879 0.139529 2 6 0 0.110933 1.728954 0.259074 3 1 0 -0.411499 2.696729 0.187268 4 6 0 1.508791 1.726588 0.254113 5 6 0 2.220686 0.548787 0.127851 6 1 0 2.034231 2.692534 0.180293 7 6 0 0.108373 -0.099390 -1.745676 8 6 0 1.491507 -0.095553 -1.753581 9 1 0 -0.448163 0.702310 -2.252660 10 1 0 -0.437947 -1.047338 -1.626540 11 1 0 2.044571 -1.040915 -1.644862 12 1 0 2.037051 0.711541 -2.264054 13 1 0 3.304100 0.577488 -0.055166 14 1 0 1.851971 -0.392010 0.565454 15 1 0 -0.238975 -0.387775 0.576226 16 1 0 -1.690901 0.587375 -0.036329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381920 0.000000 3 H 2.152228 1.102125 0.000000 4 C 2.421267 1.397869 2.152477 0.000000 5 C 2.827143 2.420964 3.397879 1.382009 0.000000 6 H 3.398322 2.152618 2.445744 1.102084 2.152479 7 C 2.119362 2.713277 3.438724 3.048692 2.896912 8 C 2.899476 3.047227 3.896815 2.711333 2.118174 9 H 2.402008 2.770450 3.151555 3.341067 3.579547 10 H 2.389828 3.400677 4.160365 3.875733 3.562840 11 H 3.571445 3.877641 4.833111 3.398858 2.387610 12 H 3.576318 3.333351 3.993162 2.765961 2.404458 13 H 3.915444 3.408949 4.284348 2.153884 1.099139 14 H 2.668304 2.761081 3.847938 2.168677 1.101156 15 H 1.101108 2.168770 3.113714 2.762059 2.669853 16 H 1.099149 2.153387 2.477143 3.408840 3.915221 6 7 8 9 10 6 H 0.000000 7 C 3.900401 0.000000 8 C 3.436255 1.383163 0.000000 9 H 4.005313 1.099767 2.155919 0.000000 10 H 4.833524 1.100574 2.155186 1.858331 0.000000 11 H 4.155712 2.155341 1.100640 3.101931 2.482594 12 H 3.146295 2.155487 1.099819 2.485258 3.102530 13 H 2.478191 3.678133 2.573536 4.350177 4.371749 14 H 3.113836 2.909825 2.365532 3.798673 3.236976 15 H 3.848705 2.365384 2.916841 3.038854 2.307984 16 H 4.284300 2.575054 3.680091 2.543566 2.602105 11 12 13 14 15 11 H 0.000000 12 H 1.858644 0.000000 13 H 2.594759 2.550013 0.000000 14 H 2.311638 3.042728 1.853044 0.000000 15 H 3.251831 3.802101 3.726093 2.090978 0.000000 16 H 4.380920 4.344630 4.995047 3.724685 1.853168 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388297 1.413332 0.510931 2 6 0 1.258311 0.694779 -0.286853 3 1 0 1.846615 1.215859 -1.059546 4 6 0 1.254146 -0.703082 -0.285077 5 6 0 0.378440 -1.413793 0.513660 6 1 0 1.840566 -1.229873 -1.055266 7 6 0 -1.454718 0.695260 -0.250228 8 6 0 -1.456979 -0.687892 -0.255081 9 1 0 -1.302153 1.249708 -1.187671 10 1 0 -1.995316 1.243007 0.536532 11 1 0 -2.002774 -1.239551 0.525425 12 1 0 -1.302562 -1.235535 -1.196273 13 1 0 0.261480 -2.497635 0.373263 14 1 0 0.080912 -1.042970 1.506893 15 1 0 0.090110 1.047987 1.505942 16 1 0 0.278144 2.497379 0.366584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3782457 3.8570654 2.4541006 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1985085062 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.388297 1.413332 0.510931 2 C 2 1.925 1.100 1.258311 0.694779 -0.286853 3 H 3 1.443 1.100 1.846615 1.215859 -1.059546 4 C 4 1.925 1.100 1.254146 -0.703082 -0.285077 5 C 5 1.925 1.100 0.378440 -1.413793 0.513660 6 H 6 1.443 1.100 1.840566 -1.229873 -1.055266 7 C 7 1.925 1.100 -1.454718 0.695260 -0.250228 8 C 8 1.925 1.100 -1.456979 -0.687892 -0.255081 9 H 9 1.443 1.100 -1.302153 1.249708 -1.187671 10 H 10 1.443 1.100 -1.995316 1.243007 0.536532 11 H 11 1.443 1.100 -2.002774 -1.239551 0.525425 12 H 12 1.443 1.100 -1.302562 -1.235535 -1.196273 13 H 13 1.443 1.100 0.261480 -2.497635 0.373263 14 H 14 1.443 1.100 0.080912 -1.042970 1.506893 15 H 15 1.443 1.100 0.090110 1.047987 1.505942 16 H 16 1.443 1.100 0.278144 2.497379 0.366584 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=4708225. Error on total polarization charges = 0.00013 SCF Done: E(RAM1) = 0.110338849540 A.U. after 11 cycles Convg = 0.7010D-08 -V/T = 1.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114438 0.000023914 0.000036047 2 6 -0.000007816 0.000038586 -0.000008645 3 1 0.000005743 -0.000007241 -0.000028700 4 6 0.000013582 -0.000046157 0.000027897 5 6 0.000125697 0.000034499 0.000010892 6 1 -0.000001592 -0.000011605 -0.000069753 7 6 0.000251640 0.000001627 -0.000134246 8 6 -0.000325830 -0.000023149 -0.000095586 9 1 0.000007524 0.000026845 0.000064129 10 1 -0.000031507 0.000028425 0.000041940 11 1 0.000023506 0.000070736 0.000074761 12 1 0.000036713 -0.000042577 0.000068516 13 1 0.000028072 0.000031238 0.000007671 14 1 0.000058917 -0.000045650 0.000005587 15 1 -0.000043498 -0.000044357 0.000011902 16 1 -0.000026714 -0.000035133 -0.000012411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325830 RMS 0.000076492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000181766 RMS 0.000051997 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10228 0.00118 0.00911 0.01110 0.01497 Eigenvalues --- 0.01651 0.01728 0.02158 0.02449 0.02998 Eigenvalues --- 0.03166 0.03360 0.03585 0.04037 0.04363 Eigenvalues --- 0.04696 0.04831 0.05622 0.05916 0.06797 Eigenvalues --- 0.06833 0.08062 0.08348 0.11057 0.11640 Eigenvalues --- 0.12020 0.12886 0.14043 0.33846 0.35456 Eigenvalues --- 0.36390 0.38719 0.38849 0.39326 0.39363 Eigenvalues --- 0.41641 0.42290 0.42440 0.42720 0.49945 Eigenvalues --- 0.74869 0.76089 Eigenvectors required to have negative eigenvalues: R9 R2 D43 D39 R12 1 0.57478 0.56559 0.19451 -0.19148 -0.18878 R6 D22 D25 D3 D4 1 0.14011 0.13892 0.13420 -0.13152 -0.13063 RFO step: Lambda0=2.076002681D-07 Lambda=-2.91304984D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00234358 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61145 0.00007 0.00000 0.00022 0.00022 2.61167 R2 4.00501 0.00001 0.00000 -0.00217 -0.00217 4.00285 R3 2.08079 0.00003 0.00000 0.00009 0.00009 2.08089 R4 2.07709 0.00003 0.00000 0.00009 0.00009 2.07718 R5 2.08272 -0.00001 0.00000 0.00003 0.00003 2.08274 R6 2.64159 0.00012 0.00000 -0.00021 -0.00021 2.64138 R7 2.61162 0.00001 0.00000 0.00008 0.00008 2.61170 R8 2.08264 -0.00001 0.00000 0.00010 0.00010 2.08274 R9 4.00277 0.00001 0.00000 -0.00033 -0.00033 4.00244 R10 2.07707 0.00003 0.00000 0.00010 0.00010 2.07717 R11 2.08088 0.00002 0.00000 0.00001 0.00001 2.08090 R12 2.61380 -0.00016 0.00000 -0.00016 -0.00016 2.61364 R13 2.07826 -0.00001 0.00000 0.00004 0.00004 2.07830 R14 2.07978 -0.00001 0.00000 0.00002 0.00002 2.07980 R15 2.07991 -0.00004 0.00000 -0.00011 -0.00011 2.07980 R16 2.07836 -0.00004 0.00000 -0.00005 -0.00005 2.07831 A1 1.73551 -0.00017 0.00000 -0.00091 -0.00091 1.73460 A2 2.11723 0.00002 0.00000 -0.00002 -0.00002 2.11721 A3 2.09451 0.00005 0.00000 0.00003 0.00003 2.09454 A4 1.54742 0.00007 0.00000 0.00158 0.00158 1.54900 A5 1.77200 0.00005 0.00000 0.00038 0.00038 1.77237 A6 2.00289 -0.00004 0.00000 -0.00039 -0.00039 2.00250 A7 2.08859 -0.00004 0.00000 -0.00043 -0.00043 2.08816 A8 2.11455 0.00007 0.00000 0.00047 0.00047 2.11502 A9 2.06607 -0.00003 0.00000 -0.00029 -0.00029 2.06579 A10 2.11400 0.00009 0.00000 0.00093 0.00093 2.11493 A11 2.06635 -0.00004 0.00000 -0.00052 -0.00052 2.06583 A12 2.08892 -0.00006 0.00000 -0.00072 -0.00072 2.08820 A13 1.73460 -0.00018 0.00000 -0.00065 -0.00065 1.73395 A14 2.09521 0.00002 0.00000 -0.00058 -0.00058 2.09463 A15 2.11687 0.00002 0.00000 0.00020 0.00020 2.11708 A16 1.77151 0.00009 0.00000 0.00104 0.00104 1.77255 A17 1.54862 0.00007 0.00000 0.00092 0.00092 1.54954 A18 2.00263 -0.00003 0.00000 -0.00009 -0.00009 2.00254 A19 1.91930 0.00006 0.00000 -0.00012 -0.00012 1.91918 A20 1.58548 -0.00005 0.00000 0.00066 0.00067 1.58615 A21 1.57258 -0.00006 0.00000 -0.00092 -0.00092 1.57166 A22 2.09599 -0.00002 0.00000 -0.00023 -0.00023 2.09577 A23 2.09370 0.00004 0.00000 0.00041 0.00041 2.09410 A24 2.01150 0.00000 0.00000 -0.00003 -0.00003 2.01148 A25 1.91772 0.00012 0.00000 0.00122 0.00122 1.91894 A26 1.57136 -0.00009 0.00000 -0.00039 -0.00039 1.57096 A27 1.58907 -0.00008 0.00000 -0.00194 -0.00194 1.58713 A28 2.09386 0.00006 0.00000 0.00046 0.00046 2.09432 A29 2.09521 -0.00001 0.00000 0.00042 0.00042 2.09563 A30 2.01187 -0.00003 0.00000 -0.00049 -0.00050 2.01137 D1 1.91770 -0.00002 0.00000 -0.00160 -0.00160 1.91610 D2 -1.04215 0.00001 0.00000 -0.00001 0.00000 -1.04215 D3 -2.72126 -0.00004 0.00000 -0.00029 -0.00029 -2.72154 D4 0.60208 -0.00001 0.00000 0.00131 0.00131 0.60339 D5 0.01067 0.00002 0.00000 -0.00146 -0.00146 0.00921 D6 -2.94918 0.00005 0.00000 0.00014 0.00014 -2.94904 D7 0.89914 -0.00003 0.00000 0.00312 0.00311 0.90226 D8 -1.24072 0.00000 0.00000 0.00310 0.00310 -1.23762 D9 3.03088 0.00001 0.00000 0.00314 0.00314 3.03402 D10 -1.22205 -0.00005 0.00000 0.00291 0.00291 -1.21914 D11 2.92127 -0.00001 0.00000 0.00290 0.00290 2.92417 D12 0.90968 -0.00001 0.00000 0.00293 0.00293 0.91262 D13 3.05387 -0.00002 0.00000 0.00295 0.00295 3.05681 D14 0.91400 0.00001 0.00000 0.00293 0.00293 0.91693 D15 -1.09758 0.00002 0.00000 0.00297 0.00297 -1.09462 D16 0.00136 -0.00001 0.00000 -0.00110 -0.00110 0.00026 D17 2.96388 -0.00005 0.00000 -0.00311 -0.00311 2.96077 D18 -2.96078 0.00002 0.00000 0.00049 0.00049 -2.96028 D19 0.00175 -0.00002 0.00000 -0.00152 -0.00152 0.00023 D20 1.04369 -0.00003 0.00000 -0.00090 -0.00090 1.04278 D21 2.94978 -0.00004 0.00000 -0.00029 -0.00029 2.94949 D22 -0.60132 0.00000 0.00000 -0.00164 -0.00164 -0.60296 D23 -1.91656 0.00001 0.00000 0.00111 0.00111 -1.91545 D24 -0.01047 0.00000 0.00000 0.00173 0.00173 -0.00874 D25 2.72162 0.00004 0.00000 0.00038 0.00038 2.72200 D26 -0.91102 0.00004 0.00000 0.00436 0.00436 -0.90666 D27 -3.04205 -0.00001 0.00000 0.00374 0.00374 -3.03831 D28 1.22918 0.00002 0.00000 0.00426 0.00426 1.23344 D29 -3.06600 0.00005 0.00000 0.00486 0.00486 -3.06114 D30 1.08615 0.00000 0.00000 0.00425 0.00425 1.09040 D31 -0.92580 0.00003 0.00000 0.00477 0.00477 -0.92104 D32 1.20996 0.00006 0.00000 0.00468 0.00468 1.21464 D33 -0.92107 0.00001 0.00000 0.00407 0.00407 -0.91700 D34 -2.93302 0.00004 0.00000 0.00459 0.00459 -2.92844 D35 0.00687 -0.00001 0.00000 -0.00430 -0.00430 0.00257 D36 1.78839 -0.00002 0.00000 -0.00375 -0.00376 1.78464 D37 -1.79763 0.00002 0.00000 -0.00289 -0.00289 -1.80052 D38 1.80831 -0.00004 0.00000 -0.00366 -0.00366 1.80466 D39 -2.69335 -0.00005 0.00000 -0.00311 -0.00311 -2.69646 D40 0.00381 -0.00001 0.00000 -0.00224 -0.00224 0.00156 D41 -1.77716 0.00000 0.00000 -0.00327 -0.00327 -1.78043 D42 0.00436 -0.00001 0.00000 -0.00272 -0.00272 0.00164 D43 2.70152 0.00003 0.00000 -0.00185 -0.00185 2.69967 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.008083 0.001800 NO RMS Displacement 0.002343 0.001200 NO Predicted change in Energy=-1.352736D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606711 0.552434 0.139266 2 6 0 0.110610 1.727616 0.259330 3 1 0 -0.412179 2.695174 0.186965 4 6 0 1.508357 1.726099 0.253682 5 6 0 2.222027 0.549312 0.127525 6 1 0 2.032688 2.692509 0.177310 7 6 0 0.107897 -0.097375 -1.745917 8 6 0 1.490959 -0.096534 -1.752459 9 1 0 -0.446191 0.706587 -2.252045 10 1 0 -0.440993 -1.044089 -1.628720 11 1 0 2.042285 -1.042646 -1.642035 12 1 0 2.039137 0.708959 -2.262582 13 1 0 3.305312 0.580250 -0.056205 14 1 0 1.855860 -0.391699 0.566820 15 1 0 -0.239452 -0.389279 0.576123 16 1 0 -1.691308 0.585885 -0.036120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382034 0.000000 3 H 2.152081 1.102140 0.000000 4 C 2.421589 1.397759 2.152212 0.000000 5 C 2.828765 2.421540 3.398132 1.382053 0.000000 6 H 3.398205 2.152238 2.444887 1.102136 2.152121 7 C 2.118215 2.711386 3.435818 3.047088 2.897851 8 C 2.898276 3.046339 3.895758 2.710516 2.117999 9 H 2.401645 2.767586 3.147126 3.337414 3.578614 10 H 2.387913 3.398728 4.156878 3.875222 3.565810 11 H 3.568543 3.875682 4.831246 3.397760 2.387045 12 H 3.576855 3.334205 3.994281 2.765482 2.402405 13 H 3.917003 3.409125 4.283897 2.153613 1.099191 14 H 2.671787 2.762597 3.849295 2.168843 1.101163 15 H 1.101157 2.168905 3.113701 2.762902 2.672278 16 H 1.099194 2.153543 2.476901 3.409095 3.916926 6 7 8 9 10 6 H 0.000000 7 C 3.897061 0.000000 8 C 3.434566 1.383078 0.000000 9 H 3.998812 1.099788 2.155723 0.000000 10 H 4.831460 1.100582 2.155368 1.858340 0.000000 11 H 4.154696 2.155501 1.100582 3.102328 2.483313 12 H 3.144454 2.155645 1.099792 2.485351 3.102580 13 H 2.477043 3.679371 2.574333 4.348730 4.375624 14 H 3.113732 2.913890 2.366290 3.801535 3.243693 15 H 3.849557 2.365952 2.915873 3.040098 2.308838 16 H 4.283872 2.574371 3.679448 2.544643 2.599323 11 12 13 14 15 11 H 0.000000 12 H 1.858281 0.000000 13 H 2.596900 2.547129 0.000000 14 H 2.310309 3.041473 1.853040 0.000000 15 H 3.248605 3.802150 3.728965 2.095334 0.000000 16 H 4.378446 4.346090 4.996663 3.728486 1.853017 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382854 1.414719 0.511735 2 6 0 1.255453 0.699051 -0.286018 3 1 0 1.841379 1.222421 -1.058992 4 6 0 1.255788 -0.698708 -0.285453 5 6 0 0.383265 -1.414046 0.512711 6 1 0 1.842125 -1.222466 -1.057846 7 6 0 -1.455705 0.691045 -0.251698 8 6 0 -1.454532 -0.692032 -0.253524 9 1 0 -1.302938 1.243613 -1.190242 10 1 0 -1.998531 1.239563 0.532999 11 1 0 -1.997643 -1.243747 0.528731 12 1 0 -1.299348 -1.241734 -1.193358 13 1 0 0.270679 -2.498115 0.370097 14 1 0 0.085887 -1.046797 1.507323 15 1 0 0.086107 1.048537 1.506923 16 1 0 0.269543 2.498548 0.367848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3756065 3.8606332 2.4547208 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2037892332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.382854 1.414719 0.511735 2 C 2 1.925 1.100 1.255453 0.699051 -0.286018 3 H 3 1.443 1.100 1.841379 1.222421 -1.058992 4 C 4 1.925 1.100 1.255788 -0.698708 -0.285453 5 C 5 1.925 1.100 0.383265 -1.414046 0.512711 6 H 6 1.443 1.100 1.842125 -1.222466 -1.057846 7 C 7 1.925 1.100 -1.455705 0.691045 -0.251698 8 C 8 1.925 1.100 -1.454532 -0.692032 -0.253524 9 H 9 1.443 1.100 -1.302938 1.243613 -1.190242 10 H 10 1.443 1.100 -1.998531 1.239563 0.532999 11 H 11 1.443 1.100 -1.997643 -1.243747 0.528731 12 H 12 1.443 1.100 -1.299348 -1.241734 -1.193358 13 H 13 1.443 1.100 0.270679 -2.498115 0.370097 14 H 14 1.443 1.100 0.085887 -1.046797 1.507323 15 H 15 1.443 1.100 0.086107 1.048537 1.506923 16 H 16 1.443 1.100 0.269543 2.498548 0.367848 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=4713367. Error on total polarization charges = 0.00013 SCF Done: E(RAM1) = 0.110337403901 A.U. after 11 cycles Convg = 0.3037D-08 -V/T = 1.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015161 -0.000044966 0.000063835 2 6 0.000028088 0.000057356 -0.000058004 3 1 -0.000001239 0.000006016 0.000013017 4 6 -0.000028559 0.000048607 -0.000047065 5 6 0.000002856 -0.000020588 0.000065977 6 1 0.000001143 0.000004906 0.000013352 7 6 -0.000006333 0.000028039 0.000024726 8 6 0.000019763 0.000015784 0.000027827 9 1 0.000006623 -0.000004115 -0.000006071 10 1 0.000001112 -0.000006125 -0.000009180 11 1 -0.000012186 -0.000014513 0.000010439 12 1 -0.000002390 -0.000014353 -0.000019579 13 1 0.000000159 -0.000007349 -0.000030325 14 1 0.000011414 -0.000021998 -0.000018611 15 1 -0.000001939 -0.000014762 -0.000008052 16 1 -0.000003352 -0.000011938 -0.000022287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065977 RMS 0.000025563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059940 RMS 0.000012355 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10130 0.00021 0.00911 0.01101 0.01494 Eigenvalues --- 0.01692 0.01795 0.02155 0.02411 0.02999 Eigenvalues --- 0.03154 0.03363 0.03597 0.04038 0.04365 Eigenvalues --- 0.04729 0.04929 0.05645 0.05853 0.06799 Eigenvalues --- 0.06841 0.08032 0.08335 0.11069 0.11553 Eigenvalues --- 0.12015 0.12708 0.14046 0.33845 0.35456 Eigenvalues --- 0.36382 0.38719 0.38848 0.39325 0.39363 Eigenvalues --- 0.41644 0.42291 0.42441 0.42727 0.49939 Eigenvalues --- 0.74756 0.76088 Eigenvectors required to have negative eigenvalues: R2 R9 D43 D39 R12 1 0.56913 0.56768 0.19741 -0.19426 -0.18919 R6 D22 D4 D3 D25 1 0.13906 0.13835 -0.13255 -0.13070 0.12939 RFO step: Lambda0=6.021201079D-09 Lambda=-2.20673276D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01076957 RMS(Int)= 0.00006250 Iteration 2 RMS(Cart)= 0.00007672 RMS(Int)= 0.00001998 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61167 0.00006 0.00000 -0.00035 -0.00033 2.61133 R2 4.00285 -0.00001 0.00000 0.00060 0.00060 4.00344 R3 2.08089 0.00001 0.00000 -0.00001 -0.00001 2.08088 R4 2.07718 0.00001 0.00000 -0.00016 -0.00016 2.07702 R5 2.08274 0.00000 0.00000 -0.00015 -0.00015 2.08259 R6 2.64138 0.00000 0.00000 0.00031 0.00033 2.64171 R7 2.61170 0.00005 0.00000 -0.00049 -0.00049 2.61121 R8 2.08274 0.00000 0.00000 -0.00005 -0.00005 2.08268 R9 4.00244 -0.00002 0.00000 0.00581 0.00580 4.00824 R10 2.07717 0.00001 0.00000 -0.00009 -0.00009 2.07708 R11 2.08090 0.00001 0.00000 -0.00019 -0.00019 2.08070 R12 2.61364 0.00000 0.00000 -0.00004 -0.00005 2.61358 R13 2.07830 0.00000 0.00000 0.00005 0.00005 2.07835 R14 2.07980 0.00000 0.00000 0.00011 0.00011 2.07991 R15 2.07980 0.00000 0.00000 0.00006 0.00006 2.07986 R16 2.07831 0.00000 0.00000 0.00001 0.00001 2.07832 A1 1.73460 -0.00002 0.00000 -0.00052 -0.00057 1.73403 A2 2.11721 0.00001 0.00000 -0.00051 -0.00050 2.11671 A3 2.09454 0.00000 0.00000 0.00110 0.00110 2.09563 A4 1.54900 0.00000 0.00000 -0.00032 -0.00032 1.54868 A5 1.77237 -0.00001 0.00000 -0.00116 -0.00113 1.77124 A6 2.00250 -0.00001 0.00000 0.00016 0.00016 2.00266 A7 2.08816 0.00001 0.00000 0.00119 0.00118 2.08935 A8 2.11502 0.00000 0.00000 -0.00174 -0.00174 2.11328 A9 2.06579 0.00000 0.00000 0.00080 0.00079 2.06658 A10 2.11493 -0.00001 0.00000 -0.00064 -0.00066 2.11427 A11 2.06583 0.00000 0.00000 0.00026 0.00027 2.06610 A12 2.08820 0.00001 0.00000 0.00064 0.00065 2.08885 A13 1.73395 -0.00001 0.00000 0.00449 0.00445 1.73840 A14 2.09463 0.00000 0.00000 -0.00018 -0.00016 2.09447 A15 2.11708 0.00002 0.00000 0.00109 0.00109 2.11817 A16 1.77255 -0.00002 0.00000 -0.00228 -0.00226 1.77029 A17 1.54954 -0.00001 0.00000 -0.00479 -0.00479 1.54474 A18 2.00254 -0.00001 0.00000 -0.00003 -0.00004 2.00249 A19 1.91918 0.00001 0.00000 -0.00211 -0.00220 1.91698 A20 1.58615 0.00000 0.00000 0.00553 0.00555 1.59170 A21 1.57166 0.00000 0.00000 -0.00210 -0.00205 1.56960 A22 2.09577 0.00000 0.00000 -0.00062 -0.00061 2.09516 A23 2.09410 -0.00001 0.00000 0.00035 0.00035 2.09445 A24 2.01148 0.00000 0.00000 -0.00023 -0.00024 2.01124 A25 1.91894 0.00000 0.00000 0.00013 0.00004 1.91898 A26 1.57096 0.00000 0.00000 0.00393 0.00396 1.57492 A27 1.58713 0.00001 0.00000 -0.00220 -0.00216 1.58497 A28 2.09432 -0.00001 0.00000 -0.00224 -0.00223 2.09209 A29 2.09563 0.00000 0.00000 0.00057 0.00057 2.09620 A30 2.01137 0.00001 0.00000 0.00098 0.00098 2.01235 D1 1.91610 0.00000 0.00000 -0.00132 -0.00131 1.91479 D2 -1.04215 -0.00001 0.00000 -0.00293 -0.00290 -1.04506 D3 -2.72154 -0.00001 0.00000 -0.00214 -0.00215 -2.72369 D4 0.60339 -0.00002 0.00000 -0.00375 -0.00374 0.59964 D5 0.00921 0.00002 0.00000 0.00002 0.00003 0.00924 D6 -2.94904 0.00001 0.00000 -0.00159 -0.00157 -2.95061 D7 0.90226 0.00001 0.00000 0.02016 0.02016 0.92242 D8 -1.23762 0.00001 0.00000 0.01893 0.01894 -1.21868 D9 3.03402 0.00001 0.00000 0.01916 0.01917 3.05319 D10 -1.21914 0.00000 0.00000 0.02078 0.02078 -1.19836 D11 2.92417 0.00000 0.00000 0.01955 0.01955 2.94372 D12 0.91262 -0.00001 0.00000 0.01978 0.01978 0.93240 D13 3.05681 0.00001 0.00000 0.02077 0.02077 3.07758 D14 0.91693 0.00000 0.00000 0.01954 0.01954 0.93647 D15 -1.09462 0.00000 0.00000 0.01976 0.01977 -1.07485 D16 0.00026 0.00000 0.00000 -0.00301 -0.00301 -0.00275 D17 2.96077 0.00001 0.00000 -0.00132 -0.00133 2.95944 D18 -2.96028 -0.00001 0.00000 -0.00464 -0.00463 -2.96491 D19 0.00023 0.00000 0.00000 -0.00295 -0.00295 -0.00272 D20 1.04278 0.00001 0.00000 -0.00217 -0.00219 1.04059 D21 2.94949 -0.00002 0.00000 -0.00200 -0.00202 2.94747 D22 -0.60296 0.00002 0.00000 0.00051 0.00051 -0.60245 D23 -1.91545 0.00000 0.00000 -0.00384 -0.00385 -1.91930 D24 -0.00874 -0.00003 0.00000 -0.00367 -0.00367 -0.01242 D25 2.72200 0.00001 0.00000 -0.00116 -0.00115 2.72085 D26 -0.90666 -0.00001 0.00000 0.01869 0.01871 -0.88795 D27 -3.03831 0.00000 0.00000 0.01941 0.01942 -3.01888 D28 1.23344 -0.00001 0.00000 0.01838 0.01839 1.25183 D29 -3.06114 0.00000 0.00000 0.01805 0.01806 -3.04308 D30 1.09040 0.00000 0.00000 0.01877 0.01878 1.10917 D31 -0.92104 0.00000 0.00000 0.01774 0.01774 -0.90329 D32 1.21464 0.00001 0.00000 0.01928 0.01928 1.23393 D33 -0.91700 0.00002 0.00000 0.02000 0.02000 -0.89700 D34 -2.92844 0.00001 0.00000 0.01897 0.01896 -2.90947 D35 0.00257 -0.00001 0.00000 -0.02261 -0.02259 -0.02002 D36 1.78464 -0.00001 0.00000 -0.01869 -0.01869 1.76594 D37 -1.80052 -0.00002 0.00000 -0.02021 -0.02018 -1.82071 D38 1.80466 0.00001 0.00000 -0.01738 -0.01738 1.78727 D39 -2.69646 0.00001 0.00000 -0.01347 -0.01349 -2.70995 D40 0.00156 0.00000 0.00000 -0.01498 -0.01498 -0.01342 D41 -1.78043 0.00000 0.00000 -0.01874 -0.01871 -1.79914 D42 0.00164 0.00000 0.00000 -0.01482 -0.01482 -0.01318 D43 2.69967 -0.00002 0.00000 -0.01633 -0.01631 2.68336 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.038639 0.001800 NO RMS Displacement 0.010772 0.001200 NO Predicted change in Energy=-1.108043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603354 0.548265 0.140982 2 6 0 0.107907 1.726831 0.261903 3 1 0 -0.419153 2.692300 0.193974 4 6 0 1.505809 1.730257 0.253450 5 6 0 2.222477 0.555606 0.127211 6 1 0 2.026815 2.698389 0.176535 7 6 0 0.107493 -0.090413 -1.749775 8 6 0 1.490461 -0.105434 -1.750583 9 1 0 -0.434634 0.722844 -2.254063 10 1 0 -0.453073 -1.031365 -1.641208 11 1 0 2.028328 -1.058069 -1.630030 12 1 0 2.050433 0.688512 -2.265982 13 1 0 3.304905 0.589635 -0.060684 14 1 0 1.860710 -0.386522 0.567499 15 1 0 -0.228212 -0.392749 0.572606 16 1 0 -1.688611 0.575118 -0.030896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381859 0.000000 3 H 2.152585 1.102060 0.000000 4 C 2.420398 1.397932 2.152799 0.000000 5 C 2.825874 2.421015 3.398253 1.381793 0.000000 6 H 3.397365 2.152538 2.446037 1.102108 2.152263 7 C 2.118531 2.710945 3.434968 3.046808 2.900616 8 C 2.896446 3.052663 3.905796 2.717747 2.121069 9 H 2.407319 2.762684 3.141956 3.326834 3.571928 10 H 2.386214 3.397672 4.151473 3.879885 3.578317 11 H 3.555635 3.875964 4.835537 3.405185 2.393645 12 H 3.585489 3.352866 4.020622 2.780177 2.403047 13 H 3.913678 3.408530 4.284234 2.153240 1.099142 14 H 2.669711 2.762602 3.849213 2.169179 1.101061 15 H 1.101154 2.168441 3.114057 2.759682 2.665264 16 H 1.099111 2.153985 2.478821 3.408742 3.914331 6 7 8 9 10 6 H 0.000000 7 C 3.895110 0.000000 8 C 3.444254 1.383049 0.000000 9 H 3.983631 1.099815 2.155348 0.000000 10 H 4.833746 1.100642 2.155605 1.858274 0.000000 11 H 4.168292 2.154136 1.100612 3.102780 2.481570 12 H 3.163234 2.155970 1.099798 2.485332 3.100945 13 H 2.477223 3.679529 2.575090 4.337373 4.387265 14 H 3.114020 2.920823 2.364233 3.802697 3.263097 15 H 3.846707 2.365916 2.904065 3.045852 2.315030 16 H 4.284355 2.573609 3.677903 2.556708 2.588522 11 12 13 14 15 11 H 0.000000 12 H 1.858889 0.000000 13 H 2.609104 2.539058 0.000000 14 H 2.303954 3.036496 1.852889 0.000000 15 H 3.222766 3.797226 3.721431 2.088937 0.000000 16 H 4.363503 4.357627 4.993626 3.725655 1.853037 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382356 1.410827 0.515921 2 6 0 1.257200 0.700167 -0.283544 3 1 0 1.845682 1.227066 -1.052050 4 6 0 1.257292 -0.697757 -0.288246 5 6 0 0.385298 -1.415035 0.508304 6 1 0 1.843925 -1.218950 -1.062109 7 6 0 -1.453629 0.692612 -0.259643 8 6 0 -1.460109 -0.690350 -0.245511 9 1 0 -1.292592 1.232875 -1.203982 10 1 0 -1.998665 1.253490 0.514802 11 1 0 -2.000681 -1.227852 0.548353 12 1 0 -1.316935 -1.252222 -1.180047 13 1 0 0.270559 -2.498178 0.360821 14 1 0 0.088175 -1.051673 1.504306 15 1 0 0.081675 1.037252 1.507168 16 1 0 0.268413 2.495415 0.379056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3807920 3.8524000 2.4528209 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1875882792 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.382356 1.410827 0.515921 2 C 2 1.925 1.100 1.257200 0.700167 -0.283544 3 H 3 1.443 1.100 1.845682 1.227066 -1.052050 4 C 4 1.925 1.100 1.257292 -0.697757 -0.288246 5 C 5 1.925 1.100 0.385298 -1.415035 0.508304 6 H 6 1.443 1.100 1.843925 -1.218950 -1.062109 7 C 7 1.925 1.100 -1.453629 0.692612 -0.259643 8 C 8 1.925 1.100 -1.460109 -0.690350 -0.245511 9 H 9 1.443 1.100 -1.292592 1.232875 -1.203982 10 H 10 1.443 1.100 -1.998665 1.253490 0.514802 11 H 11 1.443 1.100 -2.000681 -1.227852 0.548353 12 H 12 1.443 1.100 -1.316935 -1.252222 -1.180047 13 H 13 1.443 1.100 0.270559 -2.498178 0.360821 14 H 14 1.443 1.100 0.088175 -1.051673 1.504306 15 H 15 1.443 1.100 0.081675 1.037252 1.507168 16 H 16 1.443 1.100 0.268413 2.495415 0.379056 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=4715941. Error on total polarization charges = 0.00013 SCF Done: E(RAM1) = 0.110346597537 A.U. after 12 cycles Convg = 0.9709D-08 -V/T = 1.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000285544 0.000128415 0.000163969 2 6 -0.000155796 -0.000111669 -0.000029130 3 1 -0.000002893 -0.000014798 -0.000064937 4 6 0.000222168 -0.000127784 -0.000104698 5 6 0.000316952 0.000103055 0.000049573 6 1 0.000004747 -0.000010211 -0.000035673 7 6 0.000445901 -0.000069681 -0.000322922 8 6 -0.000591055 -0.000073400 -0.000366764 9 1 -0.000044655 -0.000028689 0.000089202 10 1 -0.000002049 0.000066471 0.000206300 11 1 0.000155626 0.000138155 0.000056594 12 1 0.000016876 0.000056174 0.000298447 13 1 0.000054672 -0.000019012 0.000032762 14 1 -0.000009580 -0.000014318 0.000046069 15 1 -0.000088081 -0.000073584 -0.000016860 16 1 -0.000037287 0.000050875 -0.000001934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591055 RMS 0.000169362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000388001 RMS 0.000107023 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09862 0.00149 0.00894 0.01135 0.01417 Eigenvalues --- 0.01706 0.01795 0.02159 0.02294 0.02995 Eigenvalues --- 0.03135 0.03361 0.03599 0.04045 0.04373 Eigenvalues --- 0.04724 0.04899 0.05649 0.05797 0.06800 Eigenvalues --- 0.06852 0.08038 0.08358 0.11072 0.11523 Eigenvalues --- 0.12018 0.12651 0.14048 0.33838 0.35455 Eigenvalues --- 0.36373 0.38719 0.38848 0.39325 0.39363 Eigenvalues --- 0.41647 0.42292 0.42443 0.42736 0.49940 Eigenvalues --- 0.74693 0.76082 Eigenvectors required to have negative eigenvalues: R2 R9 D39 D43 R12 1 -0.56842 -0.56821 0.19986 -0.19290 0.18826 D22 R6 D4 D3 D25 1 -0.13925 -0.13828 0.13579 0.13450 -0.13000 RFO step: Lambda0=1.563797394D-06 Lambda=-2.00887669D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00940570 RMS(Int)= 0.00004748 Iteration 2 RMS(Cart)= 0.00005808 RMS(Int)= 0.00001516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61133 0.00000 0.00000 0.00037 0.00039 2.61172 R2 4.00344 0.00010 0.00000 -0.00086 -0.00087 4.00257 R3 2.08088 0.00003 0.00000 0.00001 0.00001 2.08089 R4 2.07702 0.00004 0.00000 0.00017 0.00017 2.07718 R5 2.08259 -0.00001 0.00000 0.00014 0.00014 2.08274 R6 2.64171 0.00039 0.00000 -0.00031 -0.00030 2.64140 R7 2.61121 -0.00005 0.00000 0.00050 0.00049 2.61170 R8 2.08268 -0.00001 0.00000 0.00005 0.00005 2.08274 R9 4.00824 0.00005 0.00000 -0.00541 -0.00541 4.00283 R10 2.07708 0.00005 0.00000 0.00011 0.00011 2.07718 R11 2.08070 0.00004 0.00000 0.00018 0.00018 2.08088 R12 2.61358 -0.00022 0.00000 0.00008 0.00007 2.61365 R13 2.07835 -0.00004 0.00000 -0.00006 -0.00006 2.07829 R14 2.07991 -0.00004 0.00000 -0.00010 -0.00010 2.07982 R15 2.07986 -0.00004 0.00000 -0.00005 -0.00005 2.07981 R16 2.07832 -0.00009 0.00000 -0.00003 -0.00003 2.07828 A1 1.73403 -0.00035 0.00000 0.00012 0.00008 1.73412 A2 2.11671 0.00002 0.00000 0.00063 0.00064 2.11735 A3 2.09563 0.00007 0.00000 -0.00103 -0.00103 2.09460 A4 1.54868 0.00012 0.00000 0.00050 0.00050 1.54919 A5 1.77124 0.00015 0.00000 0.00095 0.00098 1.77222 A6 2.00266 -0.00005 0.00000 -0.00016 -0.00016 2.00249 A7 2.08935 -0.00010 0.00000 -0.00114 -0.00114 2.08820 A8 2.11328 0.00017 0.00000 0.00171 0.00171 2.11499 A9 2.06658 -0.00007 0.00000 -0.00074 -0.00074 2.06584 A10 2.11427 0.00017 0.00000 0.00074 0.00072 2.11499 A11 2.06610 -0.00007 0.00000 -0.00027 -0.00026 2.06584 A12 2.08885 -0.00010 0.00000 -0.00064 -0.00064 2.08821 A13 1.73840 -0.00037 0.00000 -0.00421 -0.00424 1.73416 A14 2.09447 0.00007 0.00000 0.00013 0.00014 2.09460 A15 2.11817 -0.00001 0.00000 -0.00081 -0.00081 2.11736 A16 1.77029 0.00017 0.00000 0.00186 0.00188 1.77217 A17 1.54474 0.00015 0.00000 0.00439 0.00439 1.54913 A18 2.00249 -0.00003 0.00000 0.00001 0.00000 2.00250 A19 1.91698 0.00013 0.00000 0.00209 0.00203 1.91901 A20 1.59170 -0.00011 0.00000 -0.00476 -0.00474 1.58696 A21 1.56960 -0.00013 0.00000 0.00158 0.00161 1.57122 A22 2.09516 -0.00003 0.00000 0.00055 0.00056 2.09572 A23 2.09445 0.00008 0.00000 -0.00033 -0.00033 2.09412 A24 2.01124 -0.00001 0.00000 0.00019 0.00019 2.01143 A25 1.91898 0.00021 0.00000 0.00022 0.00015 1.91913 A26 1.57492 -0.00018 0.00000 -0.00359 -0.00357 1.57135 A27 1.58497 -0.00021 0.00000 0.00158 0.00162 1.58659 A28 2.09209 0.00013 0.00000 0.00203 0.00204 2.09413 A29 2.09620 0.00000 0.00000 -0.00045 -0.00045 2.09575 A30 2.01235 -0.00006 0.00000 -0.00093 -0.00093 2.01142 D1 1.91479 -0.00001 0.00000 0.00123 0.00125 1.91604 D2 -1.04506 0.00003 0.00000 0.00242 0.00244 -1.04262 D3 -2.72369 -0.00008 0.00000 0.00203 0.00203 -2.72167 D4 0.59964 -0.00005 0.00000 0.00322 0.00322 0.60287 D5 0.00924 0.00003 0.00000 0.00039 0.00039 0.00963 D6 -2.95061 0.00006 0.00000 0.00157 0.00159 -2.94902 D7 0.92242 -0.00009 0.00000 -0.01750 -0.01749 0.90493 D8 -1.21868 -0.00004 0.00000 -0.01653 -0.01653 -1.23521 D9 3.05319 -0.00003 0.00000 -0.01672 -0.01671 3.03648 D10 -1.19836 -0.00011 0.00000 -0.01824 -0.01824 -1.21660 D11 2.94372 -0.00005 0.00000 -0.01727 -0.01727 2.92644 D12 0.93240 -0.00004 0.00000 -0.01746 -0.01745 0.91495 D13 3.07758 -0.00010 0.00000 -0.01825 -0.01825 3.05933 D14 0.93647 -0.00004 0.00000 -0.01728 -0.01728 0.91919 D15 -1.07485 -0.00003 0.00000 -0.01746 -0.01746 -1.09231 D16 -0.00275 -0.00001 0.00000 0.00264 0.00264 -0.00011 D17 2.95944 -0.00003 0.00000 0.00143 0.00142 2.96086 D18 -2.96491 0.00003 0.00000 0.00386 0.00387 -2.96104 D19 -0.00272 0.00001 0.00000 0.00265 0.00265 -0.00007 D20 1.04059 -0.00003 0.00000 0.00193 0.00191 1.04250 D21 2.94747 -0.00005 0.00000 0.00141 0.00140 2.94887 D22 -0.60245 0.00003 0.00000 -0.00049 -0.00050 -0.60295 D23 -1.91930 -0.00001 0.00000 0.00311 0.00310 -1.91620 D24 -0.01242 -0.00002 0.00000 0.00260 0.00259 -0.00982 D25 2.72085 0.00005 0.00000 0.00069 0.00069 2.72154 D26 -0.88795 0.00005 0.00000 -0.01617 -0.01615 -0.90411 D27 -3.01888 -0.00006 0.00000 -0.01688 -0.01687 -3.03575 D28 1.25183 0.00001 0.00000 -0.01590 -0.01589 1.23594 D29 -3.04308 0.00005 0.00000 -0.01543 -0.01543 -3.05851 D30 1.10917 -0.00006 0.00000 -0.01615 -0.01615 1.09303 D31 -0.90329 0.00001 0.00000 -0.01517 -0.01517 -0.91846 D32 1.23393 0.00004 0.00000 -0.01649 -0.01649 1.21743 D33 -0.89700 -0.00007 0.00000 -0.01721 -0.01721 -0.91422 D34 -2.90947 0.00000 0.00000 -0.01623 -0.01623 -2.92571 D35 -0.02002 0.00001 0.00000 0.01951 0.01953 -0.00049 D36 1.76594 -0.00001 0.00000 0.01615 0.01616 1.78210 D37 -1.82071 0.00013 0.00000 0.01759 0.01761 -1.80310 D38 1.78727 -0.00006 0.00000 0.01521 0.01521 1.80248 D39 -2.70995 -0.00008 0.00000 0.01185 0.01184 -2.69811 D40 -0.01342 0.00007 0.00000 0.01329 0.01329 -0.00012 D41 -1.79914 0.00005 0.00000 0.01630 0.01632 -1.78282 D42 -0.01318 0.00002 0.00000 0.01294 0.01294 -0.00023 D43 2.68336 0.00017 0.00000 0.01438 0.01440 2.69776 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.033989 0.001800 NO RMS Displacement 0.009405 0.001200 NO Predicted change in Energy=-9.337776D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606486 0.551749 0.139506 2 6 0 0.110275 1.727322 0.259427 3 1 0 -0.413048 2.694627 0.187615 4 6 0 1.508033 1.726485 0.253410 5 6 0 2.222316 0.550045 0.127462 6 1 0 2.031877 2.693158 0.177025 7 6 0 0.107799 -0.096268 -1.746255 8 6 0 1.490873 -0.097558 -1.752007 9 1 0 -0.444711 0.708897 -2.252189 10 1 0 -0.442637 -1.042235 -1.630199 11 1 0 2.040505 -1.044511 -1.640305 12 1 0 2.040684 0.706498 -2.262612 13 1 0 3.305445 0.581546 -0.057135 14 1 0 1.857030 -0.391164 0.567046 15 1 0 -0.238508 -0.389961 0.575768 16 1 0 -1.691148 0.584575 -0.035617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382063 0.000000 3 H 2.152129 1.102136 0.000000 4 C 2.421604 1.397771 2.152250 0.000000 5 C 2.828828 2.421593 3.398234 1.382054 0.000000 6 H 3.398235 2.152251 2.444948 1.102137 2.152128 7 C 2.118071 2.710765 3.435147 3.046596 2.898227 8 C 2.897988 3.046654 3.896581 2.710927 2.118207 9 H 2.402305 2.766480 3.145913 3.335674 3.577849 10 H 2.387360 3.398064 4.155654 3.875423 3.567450 11 H 3.566838 3.875284 4.831394 3.398250 2.387607 12 H 3.577936 3.336052 3.997133 2.766670 2.402066 13 H 3.916983 3.409123 4.283947 2.153604 1.099198 14 H 2.672224 2.762926 3.849588 2.169009 1.101155 15 H 1.101158 2.169011 3.113810 2.762908 2.672124 16 H 1.099199 2.153612 2.477033 3.409142 3.917012 6 7 8 9 10 6 H 0.000000 7 C 3.896406 0.000000 8 C 3.435396 1.383086 0.000000 9 H 3.996481 1.099785 2.155699 0.000000 10 H 4.831401 1.100591 2.155391 1.858316 0.000000 11 H 4.156072 2.155398 1.100588 3.102441 2.483163 12 H 3.146224 2.155714 1.099780 2.485418 3.102402 13 H 2.477036 3.679333 2.574188 4.347200 4.377135 14 H 3.113797 2.915156 2.366069 3.802135 3.246574 15 H 3.849580 2.366004 2.914583 3.040945 2.309420 16 H 4.283953 2.574110 3.679206 2.546026 2.597688 11 12 13 14 15 11 H 0.000000 12 H 1.858306 0.000000 13 H 2.598185 2.545459 0.000000 14 H 2.309313 3.040651 1.853017 0.000000 15 H 3.245507 3.801755 3.728806 2.095557 0.000000 16 H 4.376548 4.347521 4.996640 3.728918 1.853017 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382417 1.414508 0.512381 2 6 0 1.255251 0.699449 -0.285712 3 1 0 1.841398 1.223381 -1.058131 4 6 0 1.255883 -0.698321 -0.285853 5 6 0 0.383788 -1.414319 0.512189 6 1 0 1.842450 -1.221567 -1.058419 7 6 0 -1.455301 0.690972 -0.252806 8 6 0 -1.454832 -0.692114 -0.252467 9 1 0 -1.301606 1.241946 -1.192131 10 1 0 -1.998561 1.241011 0.530539 11 1 0 -1.997527 -1.242152 0.531264 12 1 0 -1.300881 -1.243472 -1.191520 13 1 0 0.271025 -2.498250 0.368611 14 1 0 0.086438 -1.047943 1.507123 15 1 0 0.085233 1.047613 1.507176 16 1 0 0.268798 2.498389 0.369096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3754254 3.8607186 2.4547454 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2034015589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.382417 1.414508 0.512381 2 C 2 1.925 1.100 1.255251 0.699449 -0.285712 3 H 3 1.443 1.100 1.841398 1.223381 -1.058131 4 C 4 1.925 1.100 1.255883 -0.698321 -0.285853 5 C 5 1.925 1.100 0.383788 -1.414319 0.512189 6 H 6 1.443 1.100 1.842450 -1.221567 -1.058419 7 C 7 1.925 1.100 -1.455301 0.690972 -0.252806 8 C 8 1.925 1.100 -1.454832 -0.692114 -0.252467 9 H 9 1.443 1.100 -1.301606 1.241946 -1.192131 10 H 10 1.443 1.100 -1.998561 1.241011 0.530539 11 H 11 1.443 1.100 -1.997527 -1.242152 0.531264 12 H 12 1.443 1.100 -1.300881 -1.243472 -1.191520 13 H 13 1.443 1.100 0.271025 -2.498250 0.368611 14 H 14 1.443 1.100 0.086438 -1.047943 1.507123 15 H 15 1.443 1.100 0.085233 1.047613 1.507176 16 H 16 1.443 1.100 0.268798 2.498389 0.369096 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=4713367. Error on total polarization charges = 0.00013 SCF Done: E(RAM1) = 0.110337240612 A.U. after 12 cycles Convg = 0.6754D-08 -V/T = 1.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001035 -0.000006238 0.000018467 2 6 0.000024623 0.000021209 -0.000013086 3 1 -0.000000078 0.000002650 -0.000002635 4 6 -0.000028784 0.000020054 -0.000011549 5 6 0.000001997 -0.000013975 0.000016228 6 1 -0.000000161 0.000002388 -0.000003473 7 6 0.000010266 -0.000000454 0.000011856 8 6 -0.000005029 0.000008813 0.000011412 9 1 0.000003163 -0.000004573 -0.000002432 10 1 0.000002723 -0.000006177 0.000000005 11 1 -0.000003895 -0.000005517 0.000002375 12 1 -0.000004362 -0.000002505 -0.000009310 13 1 0.000002491 -0.000003516 -0.000005236 14 1 -0.000002878 -0.000004865 -0.000004070 15 1 0.000000792 -0.000004553 -0.000000770 16 1 -0.000001904 -0.000002741 -0.000007782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028784 RMS 0.000009552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021944 RMS 0.000005254 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09998 0.00153 0.00914 0.01108 0.01438 Eigenvalues --- 0.01729 0.01831 0.02162 0.02409 0.02997 Eigenvalues --- 0.03140 0.03363 0.03529 0.04041 0.04360 Eigenvalues --- 0.04722 0.04905 0.05423 0.05650 0.06795 Eigenvalues --- 0.06822 0.07876 0.08326 0.11081 0.11333 Eigenvalues --- 0.12016 0.12374 0.14049 0.33828 0.35455 Eigenvalues --- 0.36358 0.38719 0.38847 0.39322 0.39363 Eigenvalues --- 0.41648 0.42291 0.42444 0.42734 0.49877 Eigenvalues --- 0.74212 0.76086 Eigenvectors required to have negative eigenvalues: R2 R9 D39 R12 D43 1 -0.56946 -0.56788 0.19838 0.19066 -0.18877 D22 D4 R6 D3 D25 1 -0.14076 0.13869 -0.13826 0.13276 -0.12617 RFO step: Lambda0=7.944526634D-10 Lambda=-3.11456924D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031807 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61172 0.00002 0.00000 0.00000 0.00000 2.61172 R2 4.00257 0.00000 0.00000 0.00018 0.00018 4.00275 R3 2.08089 0.00001 0.00000 0.00000 0.00000 2.08089 R4 2.07718 0.00000 0.00000 0.00000 0.00000 2.07719 R5 2.08274 0.00000 0.00000 -0.00001 -0.00001 2.08273 R6 2.64140 -0.00002 0.00000 -0.00003 -0.00003 2.64137 R7 2.61170 0.00002 0.00000 0.00003 0.00003 2.61173 R8 2.08274 0.00000 0.00000 -0.00001 -0.00001 2.08273 R9 4.00283 -0.00001 0.00000 -0.00006 -0.00006 4.00277 R10 2.07718 0.00000 0.00000 0.00000 0.00000 2.07719 R11 2.08088 0.00000 0.00000 0.00001 0.00001 2.08089 R12 2.61365 -0.00002 0.00000 -0.00004 -0.00004 2.61361 R13 2.07829 0.00000 0.00000 0.00000 0.00000 2.07829 R14 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 R15 2.07981 0.00000 0.00000 0.00001 0.00001 2.07982 R16 2.07828 0.00000 0.00000 0.00001 0.00001 2.07829 A1 1.73412 0.00000 0.00000 0.00001 0.00001 1.73413 A2 2.11735 0.00000 0.00000 0.00007 0.00007 2.11742 A3 2.09460 0.00000 0.00000 0.00006 0.00006 2.09466 A4 1.54919 0.00000 0.00000 -0.00009 -0.00009 1.54909 A5 1.77222 -0.00001 0.00000 -0.00017 -0.00017 1.77205 A6 2.00249 0.00000 0.00000 -0.00003 -0.00003 2.00246 A7 2.08820 0.00000 0.00000 0.00004 0.00004 2.08825 A8 2.11499 -0.00001 0.00000 -0.00008 -0.00008 2.11491 A9 2.06584 0.00000 0.00000 0.00005 0.00005 2.06589 A10 2.11499 0.00000 0.00000 -0.00005 -0.00005 2.11493 A11 2.06584 0.00000 0.00000 0.00004 0.00004 2.06588 A12 2.08821 0.00000 0.00000 0.00002 0.00002 2.08823 A13 1.73416 0.00000 0.00000 -0.00010 -0.00010 1.73406 A14 2.09460 0.00000 0.00000 0.00005 0.00005 2.09465 A15 2.11736 0.00000 0.00000 0.00005 0.00005 2.11741 A16 1.77217 0.00000 0.00000 -0.00007 -0.00007 1.77210 A17 1.54913 0.00000 0.00000 -0.00004 -0.00004 1.54909 A18 2.00250 0.00000 0.00000 -0.00001 -0.00001 2.00249 A19 1.91901 0.00000 0.00000 0.00005 0.00005 1.91906 A20 1.58696 0.00000 0.00000 -0.00015 -0.00015 1.58681 A21 1.57122 0.00000 0.00000 0.00016 0.00016 1.57138 A22 2.09572 0.00000 0.00000 -0.00001 -0.00001 2.09570 A23 2.09412 0.00000 0.00000 -0.00003 -0.00003 2.09409 A24 2.01143 0.00000 0.00000 0.00002 0.00002 2.01144 A25 1.91913 0.00000 0.00000 -0.00013 -0.00013 1.91900 A26 1.57135 0.00000 0.00000 -0.00008 -0.00008 1.57127 A27 1.58659 0.00001 0.00000 0.00035 0.00035 1.58695 A28 2.09413 0.00000 0.00000 -0.00005 -0.00005 2.09408 A29 2.09575 0.00000 0.00000 -0.00004 -0.00004 2.09572 A30 2.01142 0.00000 0.00000 0.00003 0.00003 2.01146 D1 1.91604 0.00000 0.00000 0.00005 0.00005 1.91609 D2 -1.04262 0.00000 0.00000 -0.00004 -0.00004 -1.04266 D3 -2.72167 0.00000 0.00000 -0.00003 -0.00003 -2.72170 D4 0.60287 0.00000 0.00000 -0.00013 -0.00013 0.60274 D5 0.00963 0.00001 0.00000 0.00024 0.00024 0.00987 D6 -2.94902 0.00000 0.00000 0.00014 0.00014 -2.94888 D7 0.90493 0.00000 0.00000 -0.00045 -0.00045 0.90448 D8 -1.23521 0.00000 0.00000 -0.00039 -0.00039 -1.23560 D9 3.03648 0.00000 0.00000 -0.00040 -0.00040 3.03607 D10 -1.21660 0.00000 0.00000 -0.00051 -0.00051 -1.21711 D11 2.92644 0.00000 0.00000 -0.00044 -0.00044 2.92600 D12 0.91495 0.00000 0.00000 -0.00046 -0.00046 0.91449 D13 3.05933 0.00000 0.00000 -0.00045 -0.00045 3.05888 D14 0.91919 0.00000 0.00000 -0.00038 -0.00038 0.91881 D15 -1.09231 0.00000 0.00000 -0.00040 -0.00040 -1.09270 D16 -0.00011 0.00000 0.00000 0.00012 0.00012 0.00001 D17 2.96086 0.00000 0.00000 0.00017 0.00017 2.96104 D18 -2.96104 0.00000 0.00000 0.00003 0.00003 -2.96101 D19 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00001 D20 1.04250 0.00000 0.00000 0.00021 0.00021 1.04271 D21 2.94887 0.00000 0.00000 0.00008 0.00008 2.94895 D22 -0.60295 0.00001 0.00000 0.00032 0.00032 -0.60263 D23 -1.91620 0.00000 0.00000 0.00016 0.00016 -1.91604 D24 -0.00982 0.00000 0.00000 0.00003 0.00003 -0.00979 D25 2.72154 0.00001 0.00000 0.00027 0.00027 2.72181 D26 -0.90411 -0.00001 0.00000 -0.00071 -0.00071 -0.90482 D27 -3.03575 0.00000 0.00000 -0.00059 -0.00059 -3.03634 D28 1.23594 0.00000 0.00000 -0.00062 -0.00062 1.23531 D29 -3.05851 0.00000 0.00000 -0.00070 -0.00070 -3.05921 D30 1.09303 0.00000 0.00000 -0.00058 -0.00058 1.09245 D31 -0.91846 0.00000 0.00000 -0.00061 -0.00061 -0.91908 D32 1.21743 0.00000 0.00000 -0.00067 -0.00067 1.21676 D33 -0.91422 0.00000 0.00000 -0.00055 -0.00055 -0.91477 D34 -2.92571 0.00000 0.00000 -0.00059 -0.00059 -2.92630 D35 -0.00049 0.00000 0.00000 0.00069 0.00069 0.00021 D36 1.78210 0.00000 0.00000 0.00048 0.00048 1.78258 D37 -1.80310 0.00000 0.00000 0.00036 0.00036 -1.80274 D38 1.80248 0.00001 0.00000 0.00053 0.00053 1.80301 D39 -2.69811 0.00000 0.00000 0.00032 0.00032 -2.69780 D40 -0.00012 0.00000 0.00000 0.00019 0.00019 0.00007 D41 -1.78282 0.00000 0.00000 0.00047 0.00047 -1.78235 D42 -0.00023 0.00000 0.00000 0.00026 0.00026 0.00002 D43 2.69776 -0.00001 0.00000 0.00013 0.00013 2.69789 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000971 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-1.517564D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3821 -DE/DX = 0.0 ! ! R2 R(1,7) 2.1181 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1012 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0992 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1021 -DE/DX = 0.0 ! ! R6 R(2,4) 1.3978 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3821 -DE/DX = 0.0 ! ! R8 R(4,6) 1.1021 -DE/DX = 0.0 ! ! R9 R(5,8) 2.1182 -DE/DX = 0.0 ! ! R10 R(5,13) 1.0992 -DE/DX = 0.0 ! ! R11 R(5,14) 1.1012 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3831 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0998 -DE/DX = 0.0 ! ! R14 R(7,10) 1.1006 -DE/DX = 0.0 ! ! R15 R(8,11) 1.1006 -DE/DX = 0.0 ! ! R16 R(8,12) 1.0998 -DE/DX = 0.0 ! ! A1 A(2,1,7) 99.3575 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.315 -DE/DX = 0.0 ! ! A3 A(2,1,16) 120.0119 -DE/DX = 0.0 ! ! A4 A(7,1,15) 88.7618 -DE/DX = 0.0 ! ! A5 A(7,1,16) 101.5408 -DE/DX = 0.0 ! ! A6 A(15,1,16) 114.7344 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.6453 -DE/DX = 0.0 ! ! A8 A(1,2,4) 121.18 -DE/DX = 0.0 ! ! A9 A(3,2,4) 118.3637 -DE/DX = 0.0 ! ! A10 A(2,4,5) 121.1797 -DE/DX = 0.0 ! ! A11 A(2,4,6) 118.3637 -DE/DX = 0.0 ! ! A12 A(5,4,6) 119.6459 -DE/DX = 0.0 ! ! A13 A(4,5,8) 99.3602 -DE/DX = 0.0 ! ! A14 A(4,5,13) 120.012 -DE/DX = 0.0 ! ! A15 A(4,5,14) 121.3158 -DE/DX = 0.0 ! ! A16 A(8,5,13) 101.5379 -DE/DX = 0.0 ! ! A17 A(8,5,14) 88.7586 -DE/DX = 0.0 ! ! A18 A(13,5,14) 114.7347 -DE/DX = 0.0 ! ! A19 A(1,7,8) 109.9511 -DE/DX = 0.0 ! ! A20 A(1,7,9) 90.9263 -DE/DX = 0.0 ! ! A21 A(1,7,10) 90.0241 -DE/DX = 0.0 ! ! A22 A(8,7,9) 120.0758 -DE/DX = 0.0 ! ! A23 A(8,7,10) 119.9841 -DE/DX = 0.0 ! ! A24 A(9,7,10) 115.2463 -DE/DX = 0.0 ! ! A25 A(5,8,7) 109.9582 -DE/DX = 0.0 ! ! A26 A(5,8,11) 90.0316 -DE/DX = 0.0 ! ! A27 A(5,8,12) 90.9052 -DE/DX = 0.0 ! ! A28 A(7,8,11) 119.9851 -DE/DX = 0.0 ! ! A29 A(7,8,12) 120.0776 -DE/DX = 0.0 ! ! A30 A(11,8,12) 115.2461 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 109.7809 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) -59.7375 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -155.9399 -DE/DX = 0.0 ! ! D4 D(15,1,2,4) 34.5417 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 0.5519 -DE/DX = 0.0 ! ! D6 D(16,1,2,4) -168.9665 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) 51.8488 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -70.7723 -DE/DX = 0.0 ! ! D9 D(2,1,7,10) 173.9774 -DE/DX = 0.0 ! ! D10 D(15,1,7,8) -69.706 -DE/DX = 0.0 ! ! D11 D(15,1,7,9) 167.6729 -DE/DX = 0.0 ! ! D12 D(15,1,7,10) 52.4226 -DE/DX = 0.0 ! ! D13 D(16,1,7,8) 175.2868 -DE/DX = 0.0 ! ! D14 D(16,1,7,9) 52.6657 -DE/DX = 0.0 ! ! D15 D(16,1,7,10) -62.5846 -DE/DX = 0.0 ! ! D16 D(1,2,4,5) -0.0064 -DE/DX = 0.0 ! ! D17 D(1,2,4,6) 169.645 -DE/DX = 0.0 ! ! D18 D(3,2,4,5) -169.6554 -DE/DX = 0.0 ! ! D19 D(3,2,4,6) -0.0039 -DE/DX = 0.0 ! ! D20 D(2,4,5,8) 59.7307 -DE/DX = 0.0 ! ! D21 D(2,4,5,13) 168.958 -DE/DX = 0.0 ! ! D22 D(2,4,5,14) -34.5466 -DE/DX = 0.0 ! ! D23 D(6,4,5,8) -109.7901 -DE/DX = 0.0 ! ! D24 D(6,4,5,13) -0.5627 -DE/DX = 0.0 ! ! D25 D(6,4,5,14) 155.9327 -DE/DX = 0.0 ! ! D26 D(4,5,8,7) -51.8015 -DE/DX = 0.0 ! ! D27 D(4,5,8,11) -173.9359 -DE/DX = 0.0 ! ! D28 D(4,5,8,12) 70.8141 -DE/DX = 0.0 ! ! D29 D(13,5,8,7) -175.2396 -DE/DX = 0.0 ! ! D30 D(13,5,8,11) 62.626 -DE/DX = 0.0 ! ! D31 D(13,5,8,12) -52.624 -DE/DX = 0.0 ! ! D32 D(14,5,8,7) 69.7538 -DE/DX = 0.0 ! ! D33 D(14,5,8,11) -52.3807 -DE/DX = 0.0 ! ! D34 D(14,5,8,12) -167.6307 -DE/DX = 0.0 ! ! D35 D(1,7,8,5) -0.028 -DE/DX = 0.0 ! ! D36 D(1,7,8,11) 102.1067 -DE/DX = 0.0 ! ! D37 D(1,7,8,12) -103.3098 -DE/DX = 0.0 ! ! D38 D(9,7,8,5) 103.2747 -DE/DX = 0.0 ! ! D39 D(9,7,8,11) -154.5905 -DE/DX = 0.0 ! ! D40 D(9,7,8,12) -0.0071 -DE/DX = 0.0 ! ! D41 D(10,7,8,5) -102.1482 -DE/DX = 0.0 ! ! D42 D(10,7,8,11) -0.0134 -DE/DX = 0.0 ! ! D43 D(10,7,8,12) 154.57 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606486 0.551749 0.139506 2 6 0 0.110275 1.727322 0.259427 3 1 0 -0.413048 2.694627 0.187615 4 6 0 1.508033 1.726485 0.253410 5 6 0 2.222316 0.550045 0.127462 6 1 0 2.031877 2.693158 0.177025 7 6 0 0.107799 -0.096268 -1.746255 8 6 0 1.490873 -0.097558 -1.752007 9 1 0 -0.444711 0.708897 -2.252189 10 1 0 -0.442637 -1.042235 -1.630199 11 1 0 2.040505 -1.044511 -1.640305 12 1 0 2.040684 0.706498 -2.262612 13 1 0 3.305445 0.581546 -0.057135 14 1 0 1.857030 -0.391164 0.567046 15 1 0 -0.238508 -0.389961 0.575768 16 1 0 -1.691148 0.584575 -0.035617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382063 0.000000 3 H 2.152129 1.102136 0.000000 4 C 2.421604 1.397771 2.152250 0.000000 5 C 2.828828 2.421593 3.398234 1.382054 0.000000 6 H 3.398235 2.152251 2.444948 1.102137 2.152128 7 C 2.118071 2.710765 3.435147 3.046596 2.898227 8 C 2.897988 3.046654 3.896581 2.710927 2.118207 9 H 2.402305 2.766480 3.145913 3.335674 3.577849 10 H 2.387360 3.398064 4.155654 3.875423 3.567450 11 H 3.566838 3.875284 4.831394 3.398250 2.387607 12 H 3.577936 3.336052 3.997133 2.766670 2.402066 13 H 3.916983 3.409123 4.283947 2.153604 1.099198 14 H 2.672224 2.762926 3.849588 2.169009 1.101155 15 H 1.101158 2.169011 3.113810 2.762908 2.672124 16 H 1.099199 2.153612 2.477033 3.409142 3.917012 6 7 8 9 10 6 H 0.000000 7 C 3.896406 0.000000 8 C 3.435396 1.383086 0.000000 9 H 3.996481 1.099785 2.155699 0.000000 10 H 4.831401 1.100591 2.155391 1.858316 0.000000 11 H 4.156072 2.155398 1.100588 3.102441 2.483163 12 H 3.146224 2.155714 1.099780 2.485418 3.102402 13 H 2.477036 3.679333 2.574188 4.347200 4.377135 14 H 3.113797 2.915156 2.366069 3.802135 3.246574 15 H 3.849580 2.366004 2.914583 3.040945 2.309420 16 H 4.283953 2.574110 3.679206 2.546026 2.597688 11 12 13 14 15 11 H 0.000000 12 H 1.858306 0.000000 13 H 2.598185 2.545459 0.000000 14 H 2.309313 3.040651 1.853017 0.000000 15 H 3.245507 3.801755 3.728806 2.095557 0.000000 16 H 4.376548 4.347521 4.996640 3.728918 1.853017 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382417 1.414508 0.512381 2 6 0 1.255251 0.699449 -0.285712 3 1 0 1.841398 1.223381 -1.058131 4 6 0 1.255883 -0.698321 -0.285853 5 6 0 0.383788 -1.414319 0.512189 6 1 0 1.842450 -1.221567 -1.058419 7 6 0 -1.455301 0.690972 -0.252806 8 6 0 -1.454832 -0.692114 -0.252467 9 1 0 -1.301606 1.241946 -1.192131 10 1 0 -1.998561 1.241011 0.530539 11 1 0 -1.997527 -1.242152 0.531264 12 1 0 -1.300881 -1.243472 -1.191520 13 1 0 0.271025 -2.498250 0.368611 14 1 0 0.086438 -1.047943 1.507123 15 1 0 0.085233 1.047613 1.507176 16 1 0 0.268798 2.498389 0.369096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3754254 3.8607186 2.4547454 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36739 -1.17301 -1.10784 -0.89352 -0.81109 Alpha occ. eigenvalues -- -0.68597 -0.62053 -0.58573 -0.53332 -0.51200 Alpha occ. eigenvalues -- -0.49879 -0.47257 -0.45758 -0.44078 -0.42614 Alpha occ. eigenvalues -- -0.32873 -0.32712 Alpha virt. eigenvalues -- 0.02037 0.02979 0.10320 0.15112 0.15374 Alpha virt. eigenvalues -- 0.15915 0.16164 0.16713 0.16870 0.18636 Alpha virt. eigenvalues -- 0.18755 0.18994 0.20286 0.20347 0.20493 Alpha virt. eigenvalues -- 0.21588 0.21974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169343 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.180902 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877149 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.180892 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169367 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877147 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.213770 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.213807 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892387 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.888839 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.888848 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892380 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892104 0.000000 0.000000 0.000000 14 H 0.000000 0.885479 0.000000 0.000000 15 H 0.000000 0.000000 0.885484 0.000000 16 H 0.000000 0.000000 0.000000 0.892101 Mulliken atomic charges: 1 1 C -0.169343 2 C -0.180902 3 H 0.122851 4 C -0.180892 5 C -0.169367 6 H 0.122853 7 C -0.213770 8 C -0.213807 9 H 0.107613 10 H 0.111161 11 H 0.111152 12 H 0.107620 13 H 0.107896 14 H 0.114521 15 H 0.114516 16 H 0.107899 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053071 2 C -0.058050 4 C -0.058040 5 C 0.053050 7 C 0.005004 8 C 0.004965 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8018 Y= -0.0002 Z= 0.2432 Tot= 0.8378 N-N= 1.422034015589D+02 E-N=-2.404099106057D+02 KE=-2.139464300950D+01 1|1|UNPC-CHWS-276|FTS|RAM1|ZDO|C6H10|LKB110|05-Feb-2013|0||# opt=(calc fc,ts,noeigen) freq am1 scrf geom=connectivity||Diels_Alder_TS_opt_gue ss||0,1|C,-0.606485623,0.5517488276,0.1395061999|C,0.1102753501,1.7273 217889,0.2594269546|H,-0.41304761,2.6946271932,0.1876152044|C,1.508032 995,1.7264845101,0.2534104956|C,2.2223161317,0.5500451073,0.1274615659 |H,2.031877161,2.6931579144,0.1770248108|C,0.1077992846,-0.0962684394, -1.7462551567|C,1.4908727929,-0.0975579183,-1.7520072145|H,-0.44471128 85,0.7088969028,-2.2521886954|H,-0.4426366623,-1.0422350373,-1.6301987 192|H,2.0405046544,-1.044511199,-1.6403053335|H,2.0406841902,0.7064981 167,-2.2626123277|H,3.3054446745,0.5815460446,-0.0571352185|H,1.857029 6588,-0.3911638488,0.5670459721|H,-0.2385084631,-0.3899608629,0.575768 036|H,-1.6911476163,0.5845749903,-0.0356172439||Version=EM64W-G09RevC. 01|State=1-A|HF=0.1103372|RMSD=6.754e-009|RMSF=9.552e-006|Dipole=-0.00 09858,-0.280913,-0.1724498|PG=C01 [X(C6H10)]||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 3 minutes 24.0 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 17:50:35 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Cis-butadiene\Diels_Alder_ts_opt_guess.chk ------------------------ Diels_Alder_TS_opt_guess ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.606485623,0.5517488276,0.1395061999 C,0,0.1102753501,1.7273217889,0.2594269546 H,0,-0.41304761,2.6946271932,0.1876152044 C,0,1.508032995,1.7264845101,0.2534104956 C,0,2.2223161317,0.5500451073,0.1274615659 H,0,2.031877161,2.6931579144,0.1770248108 C,0,0.1077992846,-0.0962684394,-1.7462551567 C,0,1.4908727929,-0.0975579183,-1.7520072145 H,0,-0.4447112885,0.7088969028,-2.2521886954 H,0,-0.4426366623,-1.0422350373,-1.6301987192 H,0,2.0405046544,-1.044511199,-1.6403053335 H,0,2.0406841902,0.7064981167,-2.2626123277 H,0,3.3054446745,0.5815460446,-0.0571352185 H,0,1.8570296588,-0.3911638488,0.5670459721 H,0,-0.2385084631,-0.3899608629,0.575768036 H,0,-1.6911476163,0.5845749903,-0.0356172439 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3821 calculate D2E/DX2 analytically ! ! R2 R(1,7) 2.1181 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.1012 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0992 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1021 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.3978 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3821 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.1021 calculate D2E/DX2 analytically ! ! R9 R(5,8) 2.1182 calculate D2E/DX2 analytically ! ! R10 R(5,13) 1.0992 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.1012 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3831 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0998 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.1006 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.1006 calculate D2E/DX2 analytically ! ! R16 R(8,12) 1.0998 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 99.3575 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 121.315 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 120.0119 calculate D2E/DX2 analytically ! ! A4 A(7,1,15) 88.7618 calculate D2E/DX2 analytically ! ! A5 A(7,1,16) 101.5408 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 114.7344 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.6453 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 121.18 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 118.3637 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 121.1797 calculate D2E/DX2 analytically ! ! A11 A(2,4,6) 118.3637 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 119.6459 calculate D2E/DX2 analytically ! ! A13 A(4,5,8) 99.3602 calculate D2E/DX2 analytically ! ! A14 A(4,5,13) 120.012 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 121.3158 calculate D2E/DX2 analytically ! ! A16 A(8,5,13) 101.5379 calculate D2E/DX2 analytically ! ! A17 A(8,5,14) 88.7586 calculate D2E/DX2 analytically ! ! A18 A(13,5,14) 114.7347 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 109.9511 calculate D2E/DX2 analytically ! ! A20 A(1,7,9) 90.9263 calculate D2E/DX2 analytically ! ! A21 A(1,7,10) 90.0241 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 120.0758 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 119.9841 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 115.2463 calculate D2E/DX2 analytically ! ! A25 A(5,8,7) 109.9582 calculate D2E/DX2 analytically ! ! A26 A(5,8,11) 90.0316 calculate D2E/DX2 analytically ! ! A27 A(5,8,12) 90.9052 calculate D2E/DX2 analytically ! ! A28 A(7,8,11) 119.9851 calculate D2E/DX2 analytically ! ! A29 A(7,8,12) 120.0776 calculate D2E/DX2 analytically ! ! A30 A(11,8,12) 115.2461 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 109.7809 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,4) -59.7375 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -155.9399 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,4) 34.5417 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 0.5519 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,4) -168.9665 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) 51.8488 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) -70.7723 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,10) 173.9774 calculate D2E/DX2 analytically ! ! D10 D(15,1,7,8) -69.706 calculate D2E/DX2 analytically ! ! D11 D(15,1,7,9) 167.6729 calculate D2E/DX2 analytically ! ! D12 D(15,1,7,10) 52.4226 calculate D2E/DX2 analytically ! ! D13 D(16,1,7,8) 175.2868 calculate D2E/DX2 analytically ! ! D14 D(16,1,7,9) 52.6657 calculate D2E/DX2 analytically ! ! D15 D(16,1,7,10) -62.5846 calculate D2E/DX2 analytically ! ! D16 D(1,2,4,5) -0.0064 calculate D2E/DX2 analytically ! ! D17 D(1,2,4,6) 169.645 calculate D2E/DX2 analytically ! ! D18 D(3,2,4,5) -169.6554 calculate D2E/DX2 analytically ! ! D19 D(3,2,4,6) -0.0039 calculate D2E/DX2 analytically ! ! D20 D(2,4,5,8) 59.7307 calculate D2E/DX2 analytically ! ! D21 D(2,4,5,13) 168.958 calculate D2E/DX2 analytically ! ! D22 D(2,4,5,14) -34.5466 calculate D2E/DX2 analytically ! ! D23 D(6,4,5,8) -109.7901 calculate D2E/DX2 analytically ! ! D24 D(6,4,5,13) -0.5627 calculate D2E/DX2 analytically ! ! D25 D(6,4,5,14) 155.9327 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,7) -51.8015 calculate D2E/DX2 analytically ! ! D27 D(4,5,8,11) -173.9359 calculate D2E/DX2 analytically ! ! D28 D(4,5,8,12) 70.8141 calculate D2E/DX2 analytically ! ! D29 D(13,5,8,7) -175.2396 calculate D2E/DX2 analytically ! ! D30 D(13,5,8,11) 62.626 calculate D2E/DX2 analytically ! ! D31 D(13,5,8,12) -52.624 calculate D2E/DX2 analytically ! ! D32 D(14,5,8,7) 69.7538 calculate D2E/DX2 analytically ! ! D33 D(14,5,8,11) -52.3807 calculate D2E/DX2 analytically ! ! D34 D(14,5,8,12) -167.6307 calculate D2E/DX2 analytically ! ! D35 D(1,7,8,5) -0.028 calculate D2E/DX2 analytically ! ! D36 D(1,7,8,11) 102.1067 calculate D2E/DX2 analytically ! ! D37 D(1,7,8,12) -103.3098 calculate D2E/DX2 analytically ! ! D38 D(9,7,8,5) 103.2747 calculate D2E/DX2 analytically ! ! D39 D(9,7,8,11) -154.5905 calculate D2E/DX2 analytically ! ! D40 D(9,7,8,12) -0.0071 calculate D2E/DX2 analytically ! ! D41 D(10,7,8,5) -102.1482 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,11) -0.0134 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,12) 154.57 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606486 0.551749 0.139506 2 6 0 0.110275 1.727322 0.259427 3 1 0 -0.413048 2.694627 0.187615 4 6 0 1.508033 1.726485 0.253410 5 6 0 2.222316 0.550045 0.127462 6 1 0 2.031877 2.693158 0.177025 7 6 0 0.107799 -0.096268 -1.746255 8 6 0 1.490873 -0.097558 -1.752007 9 1 0 -0.444711 0.708897 -2.252189 10 1 0 -0.442637 -1.042235 -1.630199 11 1 0 2.040505 -1.044511 -1.640305 12 1 0 2.040684 0.706498 -2.262612 13 1 0 3.305445 0.581546 -0.057135 14 1 0 1.857030 -0.391164 0.567046 15 1 0 -0.238508 -0.389961 0.575768 16 1 0 -1.691148 0.584575 -0.035617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382063 0.000000 3 H 2.152129 1.102136 0.000000 4 C 2.421604 1.397771 2.152250 0.000000 5 C 2.828828 2.421593 3.398234 1.382054 0.000000 6 H 3.398235 2.152251 2.444948 1.102137 2.152128 7 C 2.118071 2.710765 3.435147 3.046596 2.898227 8 C 2.897988 3.046654 3.896581 2.710927 2.118207 9 H 2.402305 2.766480 3.145913 3.335674 3.577849 10 H 2.387360 3.398064 4.155654 3.875423 3.567450 11 H 3.566838 3.875284 4.831394 3.398250 2.387607 12 H 3.577936 3.336052 3.997133 2.766670 2.402066 13 H 3.916983 3.409123 4.283947 2.153604 1.099198 14 H 2.672224 2.762926 3.849588 2.169009 1.101155 15 H 1.101158 2.169011 3.113810 2.762908 2.672124 16 H 1.099199 2.153612 2.477033 3.409142 3.917012 6 7 8 9 10 6 H 0.000000 7 C 3.896406 0.000000 8 C 3.435396 1.383086 0.000000 9 H 3.996481 1.099785 2.155699 0.000000 10 H 4.831401 1.100591 2.155391 1.858316 0.000000 11 H 4.156072 2.155398 1.100588 3.102441 2.483163 12 H 3.146224 2.155714 1.099780 2.485418 3.102402 13 H 2.477036 3.679333 2.574188 4.347200 4.377135 14 H 3.113797 2.915156 2.366069 3.802135 3.246574 15 H 3.849580 2.366004 2.914583 3.040945 2.309420 16 H 4.283953 2.574110 3.679206 2.546026 2.597688 11 12 13 14 15 11 H 0.000000 12 H 1.858306 0.000000 13 H 2.598185 2.545459 0.000000 14 H 2.309313 3.040651 1.853017 0.000000 15 H 3.245507 3.801755 3.728806 2.095557 0.000000 16 H 4.376548 4.347521 4.996640 3.728918 1.853017 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382417 1.414508 0.512381 2 6 0 1.255251 0.699449 -0.285712 3 1 0 1.841398 1.223381 -1.058131 4 6 0 1.255883 -0.698321 -0.285853 5 6 0 0.383788 -1.414319 0.512189 6 1 0 1.842450 -1.221567 -1.058419 7 6 0 -1.455301 0.690972 -0.252806 8 6 0 -1.454832 -0.692114 -0.252467 9 1 0 -1.301606 1.241946 -1.192131 10 1 0 -1.998561 1.241011 0.530539 11 1 0 -1.997527 -1.242152 0.531264 12 1 0 -1.300881 -1.243472 -1.191520 13 1 0 0.271025 -2.498250 0.368611 14 1 0 0.086438 -1.047943 1.507123 15 1 0 0.085233 1.047613 1.507176 16 1 0 0.268798 2.498389 0.369096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3754254 3.8607186 2.4547454 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2034015589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.382417 1.414508 0.512381 2 C 2 1.925 1.100 1.255251 0.699449 -0.285712 3 H 3 1.443 1.100 1.841398 1.223381 -1.058131 4 C 4 1.925 1.100 1.255883 -0.698321 -0.285853 5 C 5 1.925 1.100 0.383788 -1.414319 0.512189 6 H 6 1.443 1.100 1.842450 -1.221567 -1.058419 7 C 7 1.925 1.100 -1.455301 0.690972 -0.252806 8 C 8 1.925 1.100 -1.454832 -0.692114 -0.252467 9 H 9 1.443 1.100 -1.301606 1.241946 -1.192131 10 H 10 1.443 1.100 -1.998561 1.241011 0.530539 11 H 11 1.443 1.100 -1.997527 -1.242152 0.531264 12 H 12 1.443 1.100 -1.300881 -1.243472 -1.191520 13 H 13 1.443 1.100 0.271025 -2.498250 0.368611 14 H 14 1.443 1.100 0.086438 -1.047943 1.507123 15 H 15 1.443 1.100 0.085233 1.047613 1.507176 16 H 16 1.443 1.100 0.268798 2.498389 0.369096 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Cis-butadiene\Diels_Alder_ts_opt_guess.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=4713367. Error on total polarization charges = 0.00013 SCF Done: E(RAM1) = 0.110337240613 A.U. after 2 cycles Convg = 0.9947D-09 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.95D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.33D-02 Max=2.35D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.15D-03 Max=2.34D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.01D-04 Max=6.44D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.20D-04 Max=9.00D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.25D-05 Max=8.75D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.46D-06 Max=8.01D-06 LinEq1: Iter= 7 NonCon= 39 RMS=1.74D-07 Max=7.98D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.97D-08 Max=9.17D-08 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=1.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 80.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36739 -1.17301 -1.10784 -0.89352 -0.81109 Alpha occ. eigenvalues -- -0.68597 -0.62053 -0.58573 -0.53332 -0.51200 Alpha occ. eigenvalues -- -0.49879 -0.47257 -0.45758 -0.44078 -0.42614 Alpha occ. eigenvalues -- -0.32873 -0.32712 Alpha virt. eigenvalues -- 0.02037 0.02979 0.10320 0.15112 0.15374 Alpha virt. eigenvalues -- 0.15915 0.16164 0.16713 0.16870 0.18636 Alpha virt. eigenvalues -- 0.18755 0.18994 0.20286 0.20347 0.20493 Alpha virt. eigenvalues -- 0.21588 0.21974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169343 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.180902 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877149 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.180892 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169367 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877147 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.213770 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.213807 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892387 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.888839 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.888848 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892380 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892104 0.000000 0.000000 0.000000 14 H 0.000000 0.885479 0.000000 0.000000 15 H 0.000000 0.000000 0.885484 0.000000 16 H 0.000000 0.000000 0.000000 0.892101 Mulliken atomic charges: 1 1 C -0.169343 2 C -0.180902 3 H 0.122851 4 C -0.180892 5 C -0.169367 6 H 0.122853 7 C -0.213770 8 C -0.213807 9 H 0.107613 10 H 0.111161 11 H 0.111152 12 H 0.107620 13 H 0.107896 14 H 0.114521 15 H 0.114516 16 H 0.107899 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053071 2 C -0.058050 4 C -0.058040 5 C 0.053050 7 C 0.005004 8 C 0.004965 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.046214 2 C -0.219933 3 H 0.124077 4 C -0.219875 5 C -0.046274 6 H 0.124067 7 C -0.172604 8 C -0.172668 9 H 0.068170 10 H 0.090768 11 H 0.090740 12 H 0.068198 13 H 0.090627 14 H 0.065138 15 H 0.065127 16 H 0.090641 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.109554 2 C -0.095856 3 H 0.000000 4 C -0.095808 5 C 0.109491 6 H 0.000000 7 C -0.013666 8 C -0.013730 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8018 Y= -0.0002 Z= 0.2432 Tot= 0.8378 N-N= 1.422034015589D+02 E-N=-2.404099106043D+02 KE=-2.139464300980D+01 Exact polarizability: 89.054 -0.006 100.560 -13.510 -0.006 51.524 Approx polarizability: 55.479 -0.003 63.171 -7.280 -0.004 28.368 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -951.8029 -13.3745 -8.7621 -5.1549 0.0024 0.0433 Low frequencies --- 0.0789 147.9895 244.8410 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -951.8029 147.9863 244.8408 Red. masses -- 6.2402 1.9569 4.8439 Frc consts -- 3.3308 0.0253 0.1711 IR Inten -- 9.7918 0.4524 0.5077 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.09 0.08 0.05 0.04 -0.06 0.25 0.16 0.09 2 6 -0.03 0.09 0.04 0.01 -0.02 -0.05 0.12 0.08 0.05 3 1 -0.12 -0.05 -0.13 -0.01 -0.08 -0.10 0.22 0.04 0.09 4 6 -0.03 -0.09 0.04 -0.01 -0.02 0.05 -0.12 0.08 -0.05 5 6 0.31 -0.09 0.08 -0.05 0.04 0.06 -0.25 0.16 -0.09 6 1 -0.12 0.05 -0.13 0.01 -0.08 0.10 -0.22 0.04 -0.09 7 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 0.03 -0.23 -0.04 8 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 -0.03 -0.23 0.04 9 1 0.22 0.06 0.09 -0.21 0.23 0.29 0.20 -0.27 -0.02 10 1 0.22 0.06 0.09 -0.02 -0.27 0.37 0.14 -0.14 -0.04 11 1 0.22 -0.06 0.09 0.02 -0.27 -0.37 -0.14 -0.14 0.04 12 1 0.22 -0.06 0.09 0.21 0.23 -0.29 -0.20 -0.27 0.02 13 1 0.07 -0.05 0.05 -0.04 0.03 0.14 -0.25 0.15 -0.06 14 1 -0.26 0.08 -0.16 -0.11 0.12 0.02 -0.07 0.14 -0.02 15 1 -0.26 -0.08 -0.16 0.11 0.12 -0.02 0.07 0.14 0.02 16 1 0.07 0.05 0.05 0.04 0.03 -0.14 0.25 0.15 0.06 4 5 6 A A A Frequencies -- 272.2501 388.6878 421.6271 Red. masses -- 2.8127 2.8210 2.0736 Frc consts -- 0.1228 0.2511 0.2172 IR Inten -- 0.9686 0.0607 5.6181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.03 0.00 -0.05 2 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 3 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.01 0.35 4 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 5 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.03 0.00 0.05 6 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 7 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.13 0.02 -0.03 8 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.13 0.02 0.03 9 1 -0.25 0.00 0.06 0.06 -0.01 0.00 -0.21 0.04 -0.02 10 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 11 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 12 1 -0.25 0.00 0.06 0.06 0.01 0.00 0.21 0.04 0.02 13 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 14 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 15 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 16 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 7 8 9 A A A Frequencies -- 504.8973 628.8429 684.5529 Red. masses -- 3.5506 2.0798 1.0978 Frc consts -- 0.5333 0.4846 0.3031 IR Inten -- 1.4994 1.7156 3.3110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.08 -0.01 0.07 0.07 0.00 0.00 -0.01 2 6 0.08 0.02 0.09 -0.11 -0.11 0.12 0.01 0.00 -0.01 3 1 0.25 0.07 0.26 -0.24 -0.03 0.06 0.02 0.00 0.00 4 6 -0.08 0.02 -0.09 0.11 -0.11 -0.12 0.01 0.00 -0.01 5 6 0.13 0.00 0.08 0.01 0.07 -0.07 0.00 0.00 -0.01 6 1 -0.25 0.07 -0.26 0.24 -0.03 -0.06 0.02 0.00 0.00 7 6 0.26 -0.04 0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 8 6 -0.26 -0.04 -0.11 0.01 0.00 0.01 -0.02 0.00 0.05 9 1 0.24 -0.02 0.10 0.03 -0.01 0.00 0.48 -0.11 0.06 10 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 -0.38 0.11 -0.29 11 1 -0.24 -0.03 -0.11 0.03 0.01 0.03 -0.38 -0.11 -0.29 12 1 -0.24 -0.02 -0.10 -0.03 -0.01 0.00 0.48 0.11 0.06 13 1 0.15 -0.01 0.24 -0.13 0.04 0.31 0.00 0.00 -0.05 14 1 0.02 0.18 -0.02 0.09 0.48 -0.19 -0.01 -0.03 -0.01 15 1 -0.02 0.18 0.02 -0.09 0.48 0.19 -0.01 0.03 -0.01 16 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 -0.05 10 11 12 A A A Frequencies -- 726.8415 816.3588 872.9475 Red. masses -- 1.1479 1.2591 1.0234 Frc consts -- 0.3573 0.4944 0.4595 IR Inten -- 30.1289 0.4271 0.6182 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 -0.01 2 6 -0.05 0.00 -0.04 0.08 0.02 0.03 0.01 0.00 0.00 3 1 0.32 0.03 0.26 -0.05 0.01 -0.08 -0.03 0.00 -0.03 4 6 -0.05 0.00 -0.04 -0.08 0.02 -0.03 0.01 0.00 0.00 5 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 -0.01 6 1 0.32 -0.03 0.26 0.05 0.01 0.08 -0.03 0.00 -0.03 7 6 0.02 0.01 0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 8 6 0.02 0.00 0.02 0.04 0.01 0.02 0.01 0.00 -0.02 9 1 0.00 0.01 0.02 -0.04 -0.01 -0.03 0.10 0.42 0.26 10 1 -0.01 -0.01 0.01 -0.04 0.03 -0.04 -0.22 -0.42 0.14 11 1 -0.01 0.01 0.01 0.04 0.03 0.04 -0.22 0.42 0.14 12 1 0.00 -0.01 0.02 0.04 -0.02 0.04 0.10 -0.42 0.26 13 1 0.35 -0.11 0.30 0.44 -0.13 0.30 -0.01 0.01 -0.02 14 1 -0.24 0.14 -0.15 -0.36 0.12 -0.18 -0.05 0.00 -0.02 15 1 -0.24 -0.14 -0.15 0.36 0.12 0.18 -0.05 0.00 -0.02 16 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 -0.01 -0.01 -0.02 13 14 15 A A A Frequencies -- 914.2398 919.7959 938.5570 Red. masses -- 1.2273 1.1357 1.0706 Frc consts -- 0.6044 0.5661 0.5557 IR Inten -- 7.3455 38.8061 1.7030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.05 0.02 0.01 0.02 0.00 0.00 -0.01 2 6 0.00 0.03 0.02 -0.05 0.01 -0.04 0.01 0.00 -0.01 3 1 -0.13 -0.03 -0.11 0.36 0.04 0.30 0.00 -0.02 -0.03 4 6 0.00 -0.03 0.02 -0.05 -0.01 -0.04 -0.01 0.00 0.01 5 6 -0.03 0.01 -0.05 0.02 -0.01 0.02 0.00 0.00 0.01 6 1 -0.13 0.03 -0.11 0.36 -0.04 0.30 0.00 -0.02 0.03 7 6 0.05 -0.04 0.03 0.00 -0.02 -0.01 -0.02 0.00 0.05 8 6 0.05 0.04 0.03 0.00 0.02 -0.01 0.02 0.00 -0.05 9 1 0.25 -0.02 0.07 0.13 0.04 0.05 0.49 0.04 0.14 10 1 0.28 0.07 0.12 0.12 0.00 0.06 -0.42 -0.03 -0.22 11 1 0.28 -0.07 0.12 0.12 0.00 0.06 0.42 -0.03 0.22 12 1 0.25 0.02 0.07 0.13 -0.04 0.05 -0.49 0.04 -0.14 13 1 -0.25 0.03 0.01 -0.41 0.06 -0.13 0.01 -0.01 0.04 14 1 -0.38 0.20 -0.21 0.20 0.02 0.07 0.06 0.00 0.03 15 1 -0.38 -0.20 -0.21 0.20 -0.02 0.07 -0.06 0.00 -0.03 16 1 -0.25 -0.03 0.01 -0.41 -0.06 -0.13 -0.01 -0.01 -0.04 16 17 18 A A A Frequencies -- 981.2487 989.1277 1043.9576 Red. masses -- 1.4467 1.2821 1.0834 Frc consts -- 0.8207 0.7390 0.6957 IR Inten -- 8.4350 3.8246 4.3440 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 2 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 -0.01 0.00 0.00 3 1 0.48 0.05 0.42 -0.02 -0.13 -0.12 -0.04 0.01 -0.01 4 6 0.11 -0.02 0.08 0.03 -0.03 0.02 0.01 0.00 0.00 5 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 6 1 -0.48 0.05 -0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 7 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 8 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 9 1 0.05 0.00 0.01 -0.07 -0.01 -0.03 0.26 0.12 0.10 10 1 0.00 0.02 -0.01 -0.12 -0.03 -0.06 0.33 0.07 0.18 11 1 0.00 0.02 0.01 -0.12 0.03 -0.06 -0.33 0.07 -0.18 12 1 -0.05 0.00 -0.01 -0.07 0.01 -0.03 -0.26 0.12 -0.10 13 1 0.16 -0.02 0.06 -0.26 -0.11 0.42 0.27 -0.05 0.15 14 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 0.35 -0.10 0.15 15 1 0.17 0.02 0.07 0.29 -0.29 -0.06 -0.35 -0.10 -0.15 16 1 -0.16 -0.02 -0.07 -0.27 0.11 0.42 -0.27 -0.05 -0.15 19 20 21 A A A Frequencies -- 1085.3585 1099.7283 1101.7919 Red. masses -- 1.6053 1.2074 1.3372 Frc consts -- 1.1141 0.8604 0.9564 IR Inten -- 0.1416 58.8337 0.2352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 -0.05 0.06 0.02 0.04 0.06 0.05 0.03 2 6 -0.02 -0.07 0.08 0.00 0.01 -0.02 -0.02 -0.03 0.00 3 1 -0.01 -0.23 -0.03 0.01 0.05 0.01 0.00 -0.11 -0.03 4 6 0.02 -0.07 -0.09 0.00 -0.01 -0.02 0.02 -0.03 -0.01 5 6 0.03 0.10 0.05 0.06 -0.02 0.04 -0.06 0.05 -0.03 6 1 0.01 -0.23 0.03 0.01 -0.04 0.00 0.00 -0.11 0.03 7 6 -0.03 -0.01 0.00 0.04 0.00 0.02 0.08 0.02 0.02 8 6 0.03 -0.01 0.00 0.04 0.00 0.02 -0.08 0.02 -0.02 9 1 0.14 0.00 0.03 -0.34 -0.11 -0.11 -0.32 -0.04 -0.08 10 1 0.07 0.03 0.03 -0.31 -0.09 -0.15 -0.29 -0.10 -0.14 11 1 -0.07 0.03 -0.03 -0.31 0.09 -0.15 0.28 -0.10 0.14 12 1 -0.14 0.00 -0.03 -0.35 0.11 -0.11 0.32 -0.04 0.07 13 1 0.27 0.11 -0.36 -0.27 0.04 -0.13 0.35 -0.01 0.04 14 1 -0.33 -0.25 0.04 -0.34 0.05 -0.11 0.29 -0.15 0.14 15 1 0.33 -0.25 -0.04 -0.34 -0.05 -0.11 -0.30 -0.15 -0.14 16 1 -0.27 0.11 0.36 -0.26 -0.04 -0.12 -0.35 -0.02 -0.04 22 23 24 A A A Frequencies -- 1166.9811 1205.4922 1265.9895 Red. masses -- 1.4781 1.1926 1.1674 Frc consts -- 1.1860 1.0211 1.1024 IR Inten -- 0.2231 0.5752 0.6592 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 2 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 3 1 -0.01 0.00 -0.01 -0.22 0.62 0.16 -0.26 0.56 0.22 4 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 5 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 6 1 0.01 0.00 0.01 -0.22 -0.62 0.16 0.26 0.56 -0.22 7 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 8 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 9 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 10 1 0.13 0.47 -0.10 0.03 0.01 0.02 -0.05 -0.01 -0.03 11 1 -0.13 0.47 0.10 0.03 -0.01 0.02 0.05 -0.01 0.03 12 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 13 1 0.02 0.00 0.02 -0.04 -0.06 0.10 0.00 -0.01 0.05 14 1 0.07 -0.03 0.03 -0.01 -0.09 0.03 -0.12 -0.18 0.10 15 1 -0.07 -0.03 -0.03 -0.01 0.09 0.03 0.12 -0.18 -0.10 16 1 -0.02 0.00 -0.02 -0.04 0.06 0.10 0.00 -0.01 -0.05 25 26 27 A A A Frequencies -- 1349.7479 1366.3996 1390.4584 Red. masses -- 1.1830 1.2561 1.1033 Frc consts -- 1.2698 1.3818 1.2568 IR Inten -- 0.0048 0.9803 1.5492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 0.04 -0.01 -0.04 0.02 -0.02 -0.03 2 6 0.03 0.02 -0.04 -0.05 -0.05 0.06 0.03 -0.03 -0.03 3 1 0.08 -0.12 -0.09 -0.15 0.18 0.13 -0.04 0.14 0.04 4 6 0.03 -0.02 -0.04 -0.05 0.05 0.06 -0.03 -0.03 0.03 5 6 -0.01 -0.02 0.04 0.04 0.01 -0.04 -0.02 -0.02 0.03 6 1 0.08 0.12 -0.09 -0.15 -0.18 0.13 0.04 0.14 -0.04 7 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 -0.02 0.00 8 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 -0.02 0.00 9 1 -0.08 0.39 0.17 -0.11 0.25 0.11 -0.04 0.10 0.06 10 1 0.08 0.39 -0.17 -0.02 0.24 -0.17 0.01 0.11 -0.07 11 1 0.08 -0.39 -0.17 -0.02 -0.24 -0.17 -0.01 0.11 0.07 12 1 -0.08 -0.39 0.17 -0.11 -0.25 0.11 0.04 0.10 -0.06 13 1 -0.10 -0.03 0.11 0.09 0.04 -0.23 0.23 0.03 -0.42 14 1 -0.16 -0.18 0.05 0.16 0.37 -0.14 0.14 0.42 -0.10 15 1 -0.16 0.18 0.05 0.16 -0.37 -0.14 -0.14 0.42 0.10 16 1 -0.10 0.03 0.11 0.09 -0.04 -0.23 -0.23 0.03 0.42 28 29 30 A A A Frequencies -- 1393.7536 1480.9894 1539.0376 Red. masses -- 1.1160 1.8632 3.8475 Frc consts -- 1.2773 2.4077 5.3695 IR Inten -- 0.8903 1.3399 5.4315 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.08 0.08 0.11 0.07 0.03 0.01 2 6 0.01 -0.01 -0.01 0.06 0.07 -0.05 0.01 -0.20 -0.01 3 1 -0.01 0.04 0.01 0.09 -0.07 -0.13 -0.12 0.05 0.06 4 6 -0.01 -0.01 0.01 0.06 -0.07 -0.05 0.01 0.20 -0.01 5 6 -0.01 -0.01 0.00 -0.08 -0.08 0.11 0.07 -0.03 0.01 6 1 0.01 0.04 -0.01 0.09 0.07 -0.13 -0.12 -0.05 0.06 7 6 -0.01 0.07 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 8 6 0.01 0.07 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 9 1 0.17 -0.39 -0.23 0.08 -0.04 -0.04 0.28 -0.12 -0.18 10 1 -0.03 -0.38 0.28 0.05 -0.04 0.10 0.08 -0.11 0.33 11 1 0.03 -0.38 -0.28 0.05 0.04 0.10 0.08 0.11 0.33 12 1 -0.17 -0.39 0.23 0.08 0.04 -0.04 0.28 0.12 -0.18 13 1 0.07 0.00 -0.11 0.20 -0.03 -0.43 -0.22 0.00 0.09 14 1 0.06 0.11 -0.02 0.02 0.42 -0.06 -0.19 0.02 -0.08 15 1 -0.06 0.11 0.02 0.02 -0.42 -0.06 -0.19 -0.02 -0.08 16 1 -0.07 0.00 0.11 0.20 0.03 -0.43 -0.22 0.00 0.09 31 32 33 A A A Frequencies -- 1687.9426 1720.0677 3142.4966 Red. masses -- 6.6723 8.9076 1.0977 Frc consts -- 11.2005 15.5276 6.3869 IR Inten -- 6.5796 0.3992 0.0821 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.19 -0.20 0.09 -0.15 -0.12 0.00 -0.01 0.02 2 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 -0.01 3 1 0.05 -0.36 0.01 0.07 0.00 0.01 -0.06 -0.05 0.08 4 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.01 5 6 -0.20 -0.19 0.20 0.09 0.15 -0.12 0.00 -0.01 -0.02 6 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 0.06 -0.05 -0.08 7 6 0.01 0.01 0.01 0.02 0.31 0.01 0.02 0.00 -0.06 8 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 -0.02 0.00 0.06 9 1 -0.01 -0.01 -0.01 0.03 -0.02 -0.18 -0.06 -0.23 0.37 10 1 -0.05 -0.03 -0.02 -0.13 -0.03 0.14 -0.24 0.26 0.34 11 1 0.05 -0.03 0.02 -0.13 0.03 0.14 0.24 0.26 -0.34 12 1 0.01 -0.01 0.01 0.03 0.02 -0.18 0.06 -0.23 -0.37 13 1 0.04 -0.16 -0.15 0.08 0.10 -0.03 0.01 0.10 0.01 14 1 -0.07 0.21 0.09 0.12 -0.17 0.00 -0.06 0.07 0.19 15 1 0.07 0.21 -0.09 0.12 0.17 0.00 0.06 0.07 -0.19 16 1 -0.04 -0.16 0.15 0.08 -0.10 -0.03 -0.01 0.10 -0.01 34 35 36 A A A Frequencies -- 3146.2376 3147.8063 3171.4185 Red. masses -- 1.0936 1.0916 1.0853 Frc consts -- 6.3784 6.3728 6.4316 IR Inten -- 5.8996 1.3284 20.8902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.04 0.01 0.03 -0.04 0.01 0.02 -0.02 2 6 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.02 -0.03 3 1 -0.14 -0.13 0.18 0.19 0.17 -0.24 -0.33 -0.29 0.42 4 6 0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.03 0.02 0.03 5 6 -0.01 0.04 0.04 -0.01 0.03 0.04 -0.01 0.02 0.02 6 1 -0.14 0.13 0.18 -0.19 0.17 0.24 0.33 -0.29 -0.42 7 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 9 1 0.00 -0.01 0.02 -0.02 -0.09 0.14 0.00 -0.02 0.03 10 1 -0.02 0.03 0.04 -0.10 0.10 0.13 0.00 0.00 0.00 11 1 -0.02 -0.03 0.04 0.10 0.10 -0.13 0.00 0.00 0.00 12 1 0.00 0.02 0.02 0.02 -0.09 -0.14 0.00 -0.02 -0.03 13 1 -0.04 -0.29 -0.02 -0.03 -0.26 -0.02 -0.03 -0.21 -0.02 14 1 0.16 -0.18 -0.53 0.14 -0.15 -0.45 0.08 -0.09 -0.26 15 1 0.16 0.18 -0.53 -0.13 -0.15 0.44 -0.08 -0.09 0.26 16 1 -0.04 0.30 -0.02 0.03 -0.26 0.02 0.03 -0.21 0.02 37 38 39 A A A Frequencies -- 3171.8882 3179.8295 3184.8132 Red. masses -- 1.1077 1.0855 1.0518 Frc consts -- 6.5659 6.4666 6.2859 IR Inten -- 16.5850 72.2144 26.5839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.03 -0.02 0.04 0.00 0.00 0.00 3 1 -0.03 -0.03 0.05 0.35 0.31 -0.45 -0.04 -0.04 0.06 4 6 0.00 0.00 0.00 -0.03 0.02 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.01 -0.01 6 1 -0.03 0.03 0.04 0.35 -0.31 -0.45 -0.04 0.04 0.06 7 6 -0.03 0.01 0.06 0.00 0.01 0.00 -0.01 0.04 -0.02 8 6 -0.03 -0.01 0.06 0.00 -0.01 0.00 -0.01 -0.04 -0.02 9 1 0.04 0.21 -0.31 -0.01 -0.03 0.05 -0.09 -0.29 0.50 10 1 0.29 -0.31 -0.41 0.05 -0.05 -0.07 0.18 -0.17 -0.27 11 1 0.29 0.31 -0.41 0.05 0.04 -0.07 0.18 0.17 -0.27 12 1 0.04 -0.21 -0.31 -0.01 0.03 0.05 -0.09 0.29 0.50 13 1 -0.01 -0.05 -0.01 -0.01 -0.08 0.00 -0.01 -0.09 -0.01 14 1 0.00 0.00 -0.01 0.07 -0.07 -0.22 -0.02 0.03 0.07 15 1 0.00 0.00 -0.01 0.07 0.07 -0.22 -0.02 -0.03 0.07 16 1 -0.01 0.05 -0.01 -0.01 0.08 0.00 -0.01 0.09 -0.01 40 41 42 A A A Frequencies -- 3193.1696 3195.1057 3195.7866 Red. masses -- 1.0527 1.0558 1.0503 Frc consts -- 6.3240 6.3502 6.3201 IR Inten -- 7.7776 8.6197 74.4899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.01 -0.02 -0.03 -0.02 0.03 0.02 0.02 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.03 -0.02 -0.01 -0.04 0.02 0.01 0.02 -0.01 6 1 -0.01 0.01 0.02 -0.03 0.02 0.03 -0.02 0.02 0.03 7 6 0.01 -0.02 0.01 0.00 0.01 0.00 -0.01 0.03 -0.01 8 6 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.03 0.01 9 1 0.05 0.15 -0.26 -0.01 -0.04 0.07 -0.07 -0.21 0.37 10 1 -0.12 0.12 0.19 0.05 -0.04 -0.07 0.19 -0.19 -0.29 11 1 0.12 0.12 -0.19 0.04 0.04 -0.06 -0.19 -0.19 0.29 12 1 -0.05 0.15 0.26 -0.01 0.03 0.06 0.07 -0.21 -0.37 13 1 -0.05 -0.49 -0.07 0.07 0.61 0.09 -0.03 -0.33 -0.05 14 1 -0.08 0.11 0.26 0.08 -0.12 -0.28 -0.05 0.08 0.19 15 1 0.08 0.11 -0.26 0.08 0.12 -0.28 0.05 0.08 -0.18 16 1 0.05 -0.49 0.07 0.07 -0.61 0.09 0.03 -0.33 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.47217 467.46251 735.20505 X 0.99963 -0.00017 -0.02711 Y 0.00017 1.00000 -0.00001 Z 0.02711 0.00001 0.99963 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20999 0.18529 0.11781 Rotational constants (GHZ): 4.37543 3.86072 2.45475 1 imaginary frequencies ignored. Zero-point vibrational energy 371315.2 (Joules/Mol) 88.74646 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.92 352.27 391.71 559.23 606.63 (Kelvin) 726.43 904.76 984.92 1045.76 1174.56 1255.98 1315.39 1323.38 1350.37 1411.80 1423.13 1502.02 1561.59 1582.26 1585.23 1679.02 1734.43 1821.47 1941.98 1965.94 2000.56 2005.30 2130.81 2214.33 2428.57 2474.79 4521.35 4526.73 4528.99 4562.96 4563.63 4575.06 4582.23 4594.25 4597.04 4598.02 Zero-point correction= 0.141426 (Hartree/Particle) Thermal correction to Energy= 0.147614 Thermal correction to Enthalpy= 0.148558 Thermal correction to Gibbs Free Energy= 0.112163 Sum of electronic and zero-point Energies= 0.251764 Sum of electronic and thermal Energies= 0.257951 Sum of electronic and thermal Enthalpies= 0.258895 Sum of electronic and thermal Free Energies= 0.222500 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.629 23.939 76.600 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.452 Vibrational 90.851 17.977 11.018 Vibration 1 0.617 1.905 2.698 Vibration 2 0.660 1.771 1.767 Vibration 3 0.675 1.724 1.582 Vibration 4 0.757 1.494 1.005 Vibration 5 0.784 1.423 0.886 Vibration 6 0.860 1.239 0.646 Q Log10(Q) Ln(Q) Total Bot 0.256400D-51 -51.591082 -118.792856 Total V=0 0.288699D+14 13.460445 30.993821 Vib (Bot) 0.650878D-64 -64.186501 -147.794880 Vib (Bot) 1 0.137098D+01 0.137031 0.315525 Vib (Bot) 2 0.799069D+00 -0.097416 -0.224308 Vib (Bot) 3 0.709051D+00 -0.149323 -0.343828 Vib (Bot) 4 0.462324D+00 -0.335054 -0.771490 Vib (Bot) 5 0.415938D+00 -0.380971 -0.877219 Vib (Bot) 6 0.324100D+00 -0.489321 -1.126702 Vib (V=0) 0.732869D+01 0.865027 1.991797 Vib (V=0) 1 0.195931D+01 0.292103 0.672592 Vib (V=0) 2 0.144261D+01 0.159149 0.366453 Vib (V=0) 3 0.136761D+01 0.135963 0.313067 Vib (V=0) 4 0.118099D+01 0.072245 0.166350 Vib (V=0) 5 0.115039D+01 0.060844 0.140099 Vib (V=0) 6 0.109585D+01 0.039752 0.091533 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134779D+06 5.129621 11.811390 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001035 -0.000006238 0.000018466 2 6 0.000024623 0.000021209 -0.000013085 3 1 -0.000000078 0.000002650 -0.000002635 4 6 -0.000028784 0.000020055 -0.000011549 5 6 0.000001997 -0.000013975 0.000016228 6 1 -0.000000161 0.000002388 -0.000003473 7 6 0.000010266 -0.000000454 0.000011855 8 6 -0.000005028 0.000008814 0.000011412 9 1 0.000003162 -0.000004573 -0.000002431 10 1 0.000002723 -0.000006177 0.000000005 11 1 -0.000003895 -0.000005517 0.000002375 12 1 -0.000004362 -0.000002505 -0.000009310 13 1 0.000002491 -0.000003516 -0.000005236 14 1 -0.000002878 -0.000004865 -0.000004070 15 1 0.000000792 -0.000004552 -0.000000769 16 1 -0.000001904 -0.000002741 -0.000007782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028784 RMS 0.000009552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021944 RMS 0.000005254 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09514 0.00175 0.01121 0.01179 0.01197 Eigenvalues --- 0.01755 0.02015 0.02437 0.02945 0.03061 Eigenvalues --- 0.03315 0.03442 0.03580 0.04522 0.04662 Eigenvalues --- 0.04838 0.05281 0.05351 0.05504 0.06466 Eigenvalues --- 0.06632 0.06716 0.08061 0.09980 0.11506 Eigenvalues --- 0.11637 0.13351 0.15868 0.34515 0.34542 Eigenvalues --- 0.34601 0.34618 0.35375 0.35955 0.36449 Eigenvalues --- 0.36839 0.37071 0.37375 0.46884 0.60821 Eigenvalues --- 0.61086 0.72594 Eigenvectors required to have negative eigenvalues: R2 R9 D43 D39 R12 1 -0.57855 -0.57841 -0.17560 0.17549 0.15617 D22 D4 D25 D3 R6 1 -0.15183 0.15181 -0.14001 0.14000 -0.13356 Angle between quadratic step and forces= 75.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023134 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61172 0.00002 0.00000 0.00001 0.00001 2.61174 R2 4.00257 0.00000 0.00000 0.00017 0.00017 4.00274 R3 2.08089 0.00001 0.00000 0.00000 0.00000 2.08089 R4 2.07718 0.00000 0.00000 0.00000 0.00000 2.07719 R5 2.08274 0.00000 0.00000 0.00000 0.00000 2.08273 R6 2.64140 -0.00002 0.00000 -0.00002 -0.00002 2.64138 R7 2.61170 0.00002 0.00000 0.00003 0.00003 2.61174 R8 2.08274 0.00000 0.00000 0.00000 0.00000 2.08273 R9 4.00283 -0.00001 0.00000 -0.00009 -0.00009 4.00274 R10 2.07718 0.00000 0.00000 0.00001 0.00001 2.07719 R11 2.08088 0.00000 0.00000 0.00001 0.00001 2.08089 R12 2.61365 -0.00002 0.00000 -0.00002 -0.00002 2.61363 R13 2.07829 0.00000 0.00000 0.00000 0.00000 2.07829 R14 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 R15 2.07981 0.00000 0.00000 0.00001 0.00001 2.07982 R16 2.07828 0.00000 0.00000 0.00001 0.00001 2.07829 A1 1.73412 0.00000 0.00000 -0.00007 -0.00007 1.73405 A2 2.11735 0.00000 0.00000 0.00007 0.00007 2.11742 A3 2.09460 0.00000 0.00000 0.00004 0.00004 2.09464 A4 1.54919 0.00000 0.00000 -0.00007 -0.00007 1.54911 A5 1.77222 -0.00001 0.00000 -0.00012 -0.00012 1.77210 A6 2.00249 0.00000 0.00000 -0.00001 -0.00001 2.00248 A7 2.08820 0.00000 0.00000 0.00002 0.00002 2.08823 A8 2.11499 -0.00001 0.00000 -0.00004 -0.00004 2.11495 A9 2.06584 0.00000 0.00000 0.00004 0.00004 2.06587 A10 2.11499 0.00000 0.00000 -0.00004 -0.00004 2.11495 A11 2.06584 0.00000 0.00000 0.00004 0.00004 2.06587 A12 2.08821 0.00000 0.00000 0.00001 0.00001 2.08823 A13 1.73416 0.00000 0.00000 -0.00012 -0.00012 1.73405 A14 2.09460 0.00000 0.00000 0.00004 0.00004 2.09464 A15 2.11736 0.00000 0.00000 0.00006 0.00006 2.11742 A16 1.77217 0.00000 0.00000 -0.00007 -0.00007 1.77210 A17 1.54913 0.00000 0.00000 -0.00002 -0.00002 1.54911 A18 2.00250 0.00000 0.00000 -0.00002 -0.00002 2.00248 A19 1.91901 0.00000 0.00000 0.00004 0.00004 1.91905 A20 1.58696 0.00000 0.00000 -0.00010 -0.00010 1.58686 A21 1.57122 0.00000 0.00000 0.00009 0.00009 1.57131 A22 2.09572 0.00000 0.00000 -0.00001 -0.00001 2.09571 A23 2.09412 0.00000 0.00000 -0.00002 -0.00002 2.09410 A24 2.01143 0.00000 0.00000 0.00002 0.00002 2.01145 A25 1.91913 0.00000 0.00000 -0.00008 -0.00008 1.91905 A26 1.57135 0.00000 0.00000 -0.00004 -0.00004 1.57131 A27 1.58659 0.00001 0.00000 0.00027 0.00027 1.58686 A28 2.09413 0.00000 0.00000 -0.00004 -0.00004 2.09410 A29 2.09575 0.00000 0.00000 -0.00004 -0.00004 2.09571 A30 2.01142 0.00000 0.00000 0.00003 0.00003 2.01145 D1 1.91604 0.00000 0.00000 0.00004 0.00004 1.91608 D2 -1.04262 0.00000 0.00000 -0.00007 -0.00007 -1.04268 D3 -2.72167 0.00000 0.00000 -0.00007 -0.00007 -2.72174 D4 0.60287 0.00000 0.00000 -0.00018 -0.00018 0.60269 D5 0.00963 0.00001 0.00000 0.00022 0.00022 0.00985 D6 -2.94902 0.00000 0.00000 0.00011 0.00011 -2.94891 D7 0.90493 0.00000 0.00000 -0.00030 -0.00030 0.90463 D8 -1.23521 0.00000 0.00000 -0.00025 -0.00025 -1.23546 D9 3.03648 0.00000 0.00000 -0.00027 -0.00027 3.03621 D10 -1.21660 0.00000 0.00000 -0.00035 -0.00035 -1.21695 D11 2.92644 0.00000 0.00000 -0.00031 -0.00031 2.92614 D12 0.91495 0.00000 0.00000 -0.00033 -0.00033 0.91462 D13 3.05933 0.00000 0.00000 -0.00032 -0.00032 3.05901 D14 0.91919 0.00000 0.00000 -0.00027 -0.00027 0.91892 D15 -1.09231 0.00000 0.00000 -0.00029 -0.00029 -1.09260 D16 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D17 2.96086 0.00000 0.00000 0.00017 0.00017 2.96104 D18 -2.96104 0.00000 0.00000 0.00001 0.00001 -2.96104 D19 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D20 1.04250 0.00000 0.00000 0.00018 0.00018 1.04268 D21 2.94887 0.00000 0.00000 0.00004 0.00004 2.94891 D22 -0.60295 0.00001 0.00000 0.00026 0.00026 -0.60269 D23 -1.91620 0.00000 0.00000 0.00012 0.00012 -1.91608 D24 -0.00982 0.00000 0.00000 -0.00003 -0.00003 -0.00985 D25 2.72154 0.00001 0.00000 0.00020 0.00020 2.72174 D26 -0.90411 -0.00001 0.00000 -0.00052 -0.00052 -0.90463 D27 -3.03575 0.00000 0.00000 -0.00045 -0.00045 -3.03620 D28 1.23594 0.00000 0.00000 -0.00048 -0.00048 1.23546 D29 -3.05851 0.00000 0.00000 -0.00050 -0.00050 -3.05901 D30 1.09303 0.00000 0.00000 -0.00043 -0.00043 1.09260 D31 -0.91846 0.00000 0.00000 -0.00045 -0.00045 -0.91892 D32 1.21743 0.00000 0.00000 -0.00048 -0.00048 1.21695 D33 -0.91422 0.00000 0.00000 -0.00040 -0.00040 -0.91462 D34 -2.92571 0.00000 0.00000 -0.00043 -0.00043 -2.92614 D35 -0.00049 0.00000 0.00000 0.00049 0.00049 0.00000 D36 1.78210 0.00000 0.00000 0.00036 0.00036 1.78246 D37 -1.80310 0.00000 0.00000 0.00023 0.00023 -1.80287 D38 1.80248 0.00001 0.00000 0.00038 0.00038 1.80286 D39 -2.69811 0.00000 0.00000 0.00026 0.00026 -2.69786 D40 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D41 -1.78282 0.00000 0.00000 0.00036 0.00036 -1.78247 D42 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D43 2.69776 -0.00001 0.00000 0.00010 0.00010 2.69786 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.254035D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3821 -DE/DX = 0.0 ! ! R2 R(1,7) 2.1181 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1012 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0992 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1021 -DE/DX = 0.0 ! ! R6 R(2,4) 1.3978 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3821 -DE/DX = 0.0 ! ! R8 R(4,6) 1.1021 -DE/DX = 0.0 ! ! R9 R(5,8) 2.1182 -DE/DX = 0.0 ! ! R10 R(5,13) 1.0992 -DE/DX = 0.0 ! ! R11 R(5,14) 1.1012 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3831 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0998 -DE/DX = 0.0 ! ! R14 R(7,10) 1.1006 -DE/DX = 0.0 ! ! R15 R(8,11) 1.1006 -DE/DX = 0.0 ! ! R16 R(8,12) 1.0998 -DE/DX = 0.0 ! ! A1 A(2,1,7) 99.3575 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.315 -DE/DX = 0.0 ! ! A3 A(2,1,16) 120.0119 -DE/DX = 0.0 ! ! A4 A(7,1,15) 88.7618 -DE/DX = 0.0 ! ! A5 A(7,1,16) 101.5408 -DE/DX = 0.0 ! ! A6 A(15,1,16) 114.7344 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.6453 -DE/DX = 0.0 ! ! A8 A(1,2,4) 121.18 -DE/DX = 0.0 ! ! A9 A(3,2,4) 118.3637 -DE/DX = 0.0 ! ! A10 A(2,4,5) 121.1797 -DE/DX = 0.0 ! ! A11 A(2,4,6) 118.3637 -DE/DX = 0.0 ! ! A12 A(5,4,6) 119.6459 -DE/DX = 0.0 ! ! A13 A(4,5,8) 99.3602 -DE/DX = 0.0 ! ! A14 A(4,5,13) 120.012 -DE/DX = 0.0 ! ! A15 A(4,5,14) 121.3158 -DE/DX = 0.0 ! ! A16 A(8,5,13) 101.5379 -DE/DX = 0.0 ! ! A17 A(8,5,14) 88.7586 -DE/DX = 0.0 ! ! A18 A(13,5,14) 114.7347 -DE/DX = 0.0 ! ! A19 A(1,7,8) 109.9511 -DE/DX = 0.0 ! ! A20 A(1,7,9) 90.9263 -DE/DX = 0.0 ! ! A21 A(1,7,10) 90.0241 -DE/DX = 0.0 ! ! A22 A(8,7,9) 120.0758 -DE/DX = 0.0 ! ! A23 A(8,7,10) 119.9841 -DE/DX = 0.0 ! ! A24 A(9,7,10) 115.2463 -DE/DX = 0.0 ! ! A25 A(5,8,7) 109.9582 -DE/DX = 0.0 ! ! A26 A(5,8,11) 90.0316 -DE/DX = 0.0 ! ! A27 A(5,8,12) 90.9052 -DE/DX = 0.0 ! ! A28 A(7,8,11) 119.9851 -DE/DX = 0.0 ! ! A29 A(7,8,12) 120.0776 -DE/DX = 0.0 ! ! A30 A(11,8,12) 115.2461 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 109.7809 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) -59.7375 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -155.9399 -DE/DX = 0.0 ! ! D4 D(15,1,2,4) 34.5417 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 0.5519 -DE/DX = 0.0 ! ! D6 D(16,1,2,4) -168.9665 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) 51.8488 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -70.7723 -DE/DX = 0.0 ! ! D9 D(2,1,7,10) 173.9774 -DE/DX = 0.0 ! ! D10 D(15,1,7,8) -69.706 -DE/DX = 0.0 ! ! D11 D(15,1,7,9) 167.6729 -DE/DX = 0.0 ! ! D12 D(15,1,7,10) 52.4226 -DE/DX = 0.0 ! ! D13 D(16,1,7,8) 175.2868 -DE/DX = 0.0 ! ! D14 D(16,1,7,9) 52.6657 -DE/DX = 0.0 ! ! D15 D(16,1,7,10) -62.5846 -DE/DX = 0.0 ! ! D16 D(1,2,4,5) -0.0064 -DE/DX = 0.0 ! ! D17 D(1,2,4,6) 169.645 -DE/DX = 0.0 ! ! D18 D(3,2,4,5) -169.6554 -DE/DX = 0.0 ! ! D19 D(3,2,4,6) -0.0039 -DE/DX = 0.0 ! ! D20 D(2,4,5,8) 59.7307 -DE/DX = 0.0 ! ! D21 D(2,4,5,13) 168.958 -DE/DX = 0.0 ! ! D22 D(2,4,5,14) -34.5466 -DE/DX = 0.0 ! ! D23 D(6,4,5,8) -109.7901 -DE/DX = 0.0 ! ! D24 D(6,4,5,13) -0.5627 -DE/DX = 0.0 ! ! D25 D(6,4,5,14) 155.9327 -DE/DX = 0.0 ! ! D26 D(4,5,8,7) -51.8015 -DE/DX = 0.0 ! ! D27 D(4,5,8,11) -173.9359 -DE/DX = 0.0 ! ! D28 D(4,5,8,12) 70.8141 -DE/DX = 0.0 ! ! D29 D(13,5,8,7) -175.2396 -DE/DX = 0.0 ! ! D30 D(13,5,8,11) 62.626 -DE/DX = 0.0 ! ! D31 D(13,5,8,12) -52.624 -DE/DX = 0.0 ! ! D32 D(14,5,8,7) 69.7538 -DE/DX = 0.0 ! ! D33 D(14,5,8,11) -52.3807 -DE/DX = 0.0 ! ! D34 D(14,5,8,12) -167.6307 -DE/DX = 0.0 ! ! D35 D(1,7,8,5) -0.028 -DE/DX = 0.0 ! ! D36 D(1,7,8,11) 102.1067 -DE/DX = 0.0 ! ! D37 D(1,7,8,12) -103.3098 -DE/DX = 0.0 ! ! D38 D(9,7,8,5) 103.2747 -DE/DX = 0.0 ! ! D39 D(9,7,8,11) -154.5905 -DE/DX = 0.0 ! ! D40 D(9,7,8,12) -0.0071 -DE/DX = 0.0 ! ! D41 D(10,7,8,5) -102.1482 -DE/DX = 0.0 ! ! D42 D(10,7,8,11) -0.0134 -DE/DX = 0.0 ! ! D43 D(10,7,8,12) 154.57 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-276|Freq|RAM1|ZDO|C6H10|LKB110|05-Feb-2013|0||#N Geom=Al lCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Diels_Alder_TS_op t_guess||0,1|C,-0.606485623,0.5517488276,0.1395061999|C,0.1102753501,1 .7273217889,0.2594269546|H,-0.41304761,2.6946271932,0.1876152044|C,1.5 08032995,1.7264845101,0.2534104956|C,2.2223161317,0.5500451073,0.12746 15659|H,2.031877161,2.6931579144,0.1770248108|C,0.1077992846,-0.096268 4394,-1.7462551567|C,1.4908727929,-0.0975579183,-1.7520072145|H,-0.444 7112885,0.7088969028,-2.2521886954|H,-0.4426366623,-1.0422350373,-1.63 01987192|H,2.0405046544,-1.044511199,-1.6403053335|H,2.0406841902,0.70 64981167,-2.2626123277|H,3.3054446745,0.5815460446,-0.0571352185|H,1.8 570296588,-0.3911638488,0.5670459721|H,-0.2385084631,-0.3899608629,0.5 75768036|H,-1.6911476163,0.5845749903,-0.0356172439||Version=EM64W-G09 RevC.01|State=1-A|HF=0.1103372|RMSD=9.947e-010|RMSF=9.552e-006|ZeroPoi nt=0.1414265|Thermal=0.1476135|Dipole=-0.0009857,-0.280913,-0.1724498| DipoleDeriv=-0.062987,-0.0056821,-0.015769,0.0782126,-0.1125502,0.0218 827,-0.0299718,0.0213245,0.0368948,-0.1902317,0.0803551,-0.0666284,0.0 151787,-0.1447529,-0.0784763,0.2193548,0.0020481,-0.3248137,0.0768295, -0.0583889,-0.0180519,-0.0535531,0.1408845,0.0331547,-0.0172668,0.0140 41,0.1545164,-0.191633,-0.0802764,0.0653927,-0.015802,-0.1445287,-0.07 84012,-0.220371,0.0030275,-0.3234639,-0.0626976,0.0057531,0.0165492,-0 .0779473,-0.1125493,0.0224513,0.0307787,0.0212594,0.0364244,0.0772683, 0.0585735,0.0187509,0.0539119,0.1407315,0.0326632,0.0179369,0.0135209, 0.1542019,-0.1079726,-0.0040616,0.139076,-0.1425639,-0.149354,-0.01916 32,-0.0817795,-0.0713696,-0.2604847,-0.1083143,0.0034594,-0.1403119,0. 1422252,-0.1495145,-0.0200864,0.0803368,-0.0715749,-0.2601742,0.065946 6,-0.0142882,0.0176704,-0.065995,0.023166,-0.045811,0.0180083,0.037162 9,0.1153968,0.0729208,0.0420432,0.0053251,0.0528301,0.1080585,0.086711 4,-0.0582258,-0.0143585,0.0913247,0.0731574,-0.0421023,-0.005036,-0.05 20319,0.1082161,0.0871601,0.0583245,-0.0141249,0.090845,0.0658389,0.01 4514,-0.0173549,0.0655524,0.0229979,-0.0463143,-0.0175179,0.0370817,0. 1157563,0.155196,-0.0167731,0.0290417,-0.001178,0.0331385,0.0248171,-0 .0543124,0.0134257,0.0835464,-0.0093039,0.0251776,-0.0025753,-0.058869 8,0.1014787,-0.0224546,0.0274,-0.0024664,0.1032384,-0.0094684,-0.02505 34,0.0035341,0.0587961,0.1014497,-0.0229484,-0.0264211,-0.0022396,0.10 34002,0.155439,0.01675,-0.0296127,0.001234,0.0331189,0.0248333,0.05372 63,0.0132396,0.0833651|Polar=100.5591122,0.0732576,81.4690769,-0.16179 87,20.2399465,59.1094625|HyperPolar=0.1512634,-1.7454417,0.0762766,50. 79293,13.5624429,0.0468142,21.1977928,0.1735981,11.6158361,63.3462346| PG=C01 [X(C6H10)]|NImag=1||0.64878550,0.15224627,0.66856928,0.10781819 ,-0.14116839,0.11254028,-0.19050605,-0.10900014,0.06087792,0.77353898, -0.20524849,-0.35615664,0.02899185,0.03009668,0.75330875,-0.02606598,- 0.02156419,-0.05266067,0.02219399,0.01663904,0.15595493,0.00740166,-0. 01292409,0.00089808,-0.09755465,0.11260252,-0.00978496,0.12433507,0.00 520709,-0.03934842,0.00171867,0.11302494,-0.24632591,0.01439028,-0.126 15284,0.28908585,0.00120899,0.00241730,0.01113694,-0.01544994,0.012243 13,-0.04260050,0.01104295,-0.01600604,0.02414957,-0.06414154,-0.115595 55,-0.07855058,-0.37783394,0.06480670,0.00308213,-0.02922766,0.0105751 6,0.00425771,0.77304166,-0.03989809,0.03416400,0.03455369,-0.06445475, -0.10138698,0.00290314,0.02906706,-0.00282216,-0.00034215,-0.02999316, 0.75339805,-0.00276148,-0.00070193,0.00870434,-0.00038205,0.00235037,- 0.06537507,-0.00217469,0.00004654,0.00528332,-0.02747742,0.01687444,0. 15637460,-0.00472002,0.00404469,-0.00053079,-0.06324640,0.04031551,0.0 0337589,-0.00341509,-0.00034405,-0.00046710,-0.19042647,0.20530693,0.0 2720538,0.64650574,-0.00460171,-0.06062571,-0.05644951,0.11572218,0.03 398296,-0.00169698,-0.00129636,0.00053758,0.00302690,0.10860805,-0.356 54670,-0.02249792,-0.15346858,0.66890703,-0.00001271,-0.05646085,-0.05 934856,0.07919284,0.03410445,0.00800275,-0.00051679,0.00054406,0.00754 214,-0.05965525,0.02731888,-0.05237411,-0.11260263,-0.13978218,0.11453 479,-0.00340361,0.00132719,0.00061243,-0.02929102,-0.02903697,0.002473 56,-0.00070263,-0.00011871,-0.00002193,-0.09760286,-0.11267021,0.01028 401,0.00739298,0.01288847,-0.00086501,0.12443932,0.00035354,0.00053571 ,0.00054123,-0.01054324,-0.00277468,0.00013498,0.00011953,0.00042218,- 0.00006587,-0.11307309,-0.24605276,0.01536495,-0.00524800,-0.03935719, 0.00176944,0.12620622,0.28878047,0.00056538,0.00301677,0.00753585,-0.0 0396447,-0.00008781,0.00529788,0.00001317,-0.00006472,-0.00171765,0.01 595097,0.01320379,-0.04282453,-0.00117460,0.00231652,0.01115713,-0.011 93385,-0.01709752,0.02434992,-0.00735258,-0.08384803,-0.09590323,0.088 26985,0.05622619,0.00592585,-0.00044292,-0.00023690,0.00458679,-0.0859 8220,0.04679251,0.00233583,-0.00840750,-0.07663325,-0.08762628,0.00061 601,0.00030069,0.00395197,0.71149235,-0.00255523,0.01823814,0.03230184 ,-0.02908312,-0.02473284,-0.01028573,0.00006821,-0.00013329,-0.0013089 1,0.02294779,-0.01533468,-0.00486187,-0.00183228,0.01935005,0.02029962 ,0.00000915,0.00013936,-0.00098122,0.05412312,0.51562842,-0.00721229,0 .07479993,0.06982282,-0.07621448,-0.05805790,-0.01386582,0.00026499,0. 00017392,-0.00375601,0.06671951,-0.03794782,-0.00470976,-0.00595719,0. 05296906,0.05580433,-0.00037736,-0.00004380,-0.00295505,0.14373669,-0. 15475678,0.14152676,-0.00749979,0.07710636,0.08822397,-0.08665680,-0.0 4703301,-0.00164231,0.00058450,-0.00030134,-0.00398094,0.08883101,-0.0 5685796,-0.00681556,-0.00634920,0.08453453,0.09655954,-0.00048491,0.00 023838,-0.00461933,-0.42699775,-0.03106193,-0.08456257,0.70887003,0.00 204256,0.01922294,0.02015038,-0.02287731,-0.01523488,-0.00466145,-0.00 001826,0.00013978,-0.00097443,0.02882919,-0.02468184,-0.01052047,0.002 86439,0.01811377,0.03211553,-0.00007889,-0.00013387,-0.00130244,0.0316 2647,-0.08556860,-0.01309842,-0.05581411,0.51576746,0.00657257,0.05228 836,0.05501098,-0.06606412,-0.03746625,-0.00412402,0.00034675,-0.00004 141,-0.00292202,0.07525825,-0.05765636,-0.01444975,0.00795786,0.074071 35,0.06888860,-0.00029294,0.00017206,-0.00371675,0.08710288,-0.0129670 0,-0.11424359,-0.14869351,-0.15410171,0.14405648,0.00093094,0.00133126 ,0.00209425,-0.00113558,-0.00111169,-0.00027436,-0.00001492,0.00000702 ,-0.00008057,0.00134940,-0.00049088,0.00021977,-0.00045175,0.00122035, 0.00125736,-0.00003821,-0.00005979,-0.00006557,-0.10313965,0.09678476, -0.06511365,-0.03110841,0.02476394,-0.01543136,0.13013770,-0.00006104, -0.00140474,-0.00368886,0.00271567,0.00191893,-0.00079564,-0.00002050, 0.00008335,0.00031122,-0.00280267,0.00131638,-0.00006566,-0.00020177,- 0.00258735,-0.00289334,0.00005458,0.00010440,0.00012032,0.09560629,-0. 18744434,0.09739740,0.01217001,0.00219990,0.00519158,-0.11494212,0.209 76959,0.00105305,-0.00710543,-0.02652568,0.00905223,0.00555415,-0.0009 5783,-0.00000265,0.00002319,0.00051646,-0.00860982,0.00487426,0.000635 99,-0.00034435,-0.00726154,-0.00800318,0.00004744,-0.00001915,0.000352 65,-0.08120892,0.10104628,-0.07986811,0.00716026,0.00631820,0.01028959 ,0.07367177,-0.11043540,0.09971526,0.00093617,0.00165480,0.00200251,-0 .00132340,-0.00096532,-0.00012217,0.00001413,0.00001638,-0.00008434,0. 00136904,-0.00040444,0.00012933,-0.00045751,0.00105930,0.00129822,-0.0 0003472,-0.00006080,-0.00007245,-0.10216544,-0.11538246,0.01060061,-0. 03097633,-0.02923947,0.00367386,0.00681693,0.00797717,-0.00154225,0.12 891781,0.00064349,-0.00995965,-0.01139436,0.00363245,0.00224200,-0.000 01330,0.00002955,-0.00005575,0.00017548,-0.00335701,0.00186099,0.00018 362,0.00001950,-0.00257892,-0.00270172,-0.00000008,-0.00006593,0.00016 184,-0.12457693,-0.24097585,0.03435097,-0.00496956,-0.00048915,0.00338 728,-0.00703457,-0.02465467,0.00717807,0.13491835,0.27383978,0.0008052 3,-0.01877176,-0.01798350,0.00913307,0.00572554,0.00001401,-0.00004440 ,-0.00005869,0.00062272,-0.00919110,0.00430833,-0.00006347,-0.00022958 ,-0.00751578,-0.00814220,0.00011484,0.00011147,0.00043756,-0.00283991, 0.03029620,-0.02549872,0.01343992,0.00278941,0.01250980,0.00385324,0.0 1379175,0.00118076,-0.01526321,-0.03077079,0.03630366,-0.00046842,-0.0 0112406,-0.00136545,0.00144926,0.00044100,-0.00014209,-0.00003495,0.00 006165,0.00007656,-0.00140215,0.00101787,0.00013383,0.00090587,-0.0018 3152,-0.00217955,0.00001520,-0.00001701,0.00008977,-0.03104919,0.02931 755,-0.00331190,-0.10178638,0.11537276,-0.00993199,-0.00295240,-0.0002 0490,0.00070729,-0.00018444,-0.00010744,-0.00047516,0.12866927,-0.0000 4499,-0.00257564,-0.00269918,0.00335731,0.00185567,0.00015542,0.000001 49,-0.00006606,0.00016154,-0.00362627,0.00224368,0.00001703,-0.0007578 9,-0.00995647,-0.01137546,-0.00002811,-0.00005567,0.00017574,0.0050552 1,-0.00055399,0.00335399,0.12459905,-0.24141055,0.03337723,-0.00063618 ,0.00065204,0.00062909,0.00009905,0.00016201,-0.00111153,-0.13489886,0 .27432981,0.00015293,-0.00749802,-0.00812672,0.00917565,0.00428871,-0. 00014107,-0.00011059,0.00011111,0.00043713,-0.00910612,0.00572298,0.00 009032,-0.00099451,-0.01874579,-0.01793336,0.00004955,-0.00005864,0.00 062142,-0.01306039,0.00256591,0.01264445,0.00348844,0.02938151,-0.0254 6931,-0.00052004,0.00164519,0.00340937,0.00044919,-0.00111069,-0.00305 858,0.01447118,-0.02973561,0.03606372,-0.00046216,-0.00128533,-0.00132 665,0.00142570,0.00053257,-0.00022675,-0.00003806,0.00005990,0.0000690 7,-0.00121311,0.00116332,0.00027543,0.00090099,-0.00139673,-0.00232957 ,-0.00001408,-0.00000663,0.00008553,-0.03110640,-0.02464552,0.01578841 ,-0.10228242,-0.09609529,0.06549853,-0.00012986,-0.00023112,-0.0004682 4,-0.00295145,0.00064788,0.00057603,0.00679603,0.00703484,-0.00387537, 0.12934289,0.00017477,-0.00258862,-0.00289791,0.00280550,0.00131459,-0 .00008937,-0.00005339,0.00010435,0.00012079,-0.00272111,0.00192101,-0. 00077295,0.00002568,-0.00140684,-0.00369267,0.00002331,0.00008336,0.00 031102,-0.01206950,0.00227027,0.00526862,-0.09494109,-0.18705558,0.098 08551,0.00022000,-0.00005075,-0.00138087,0.00022508,0.00064983,0.00164 229,-0.00792098,-0.02465017,0.01386927,0.11416475,0.20931111,0.0002705 9,-0.00725634,-0.00800451,0.00861702,0.00486408,0.00056430,-0.00004416 ,-0.00001966,0.00035265,-0.00905044,0.00555928,-0.00088072,-0.00129652 ,-0.00711069,-0.02651107,0.00000728,0.00002326,0.00051623,-0.00681438, 0.00653640,0.01022680,0.08161499,0.10172272,-0.08110144,0.00044387,-0. 00137926,-0.00276659,-0.00065319,0.00062342,0.00340796,0.00151066,0.00 712211,0.00119685,-0.07414108,-0.11126504,0.10097337,-0.00008049,0.000 30495,0.00029646,-0.00043537,0.00128454,0.00157763,-0.00019580,-0.0000 0628,-0.00005460,-0.02435310,0.00982559,0.00439963,-0.30698783,-0.0071 2135,0.04867547,0.00008504,0.00036446,-0.00049958,0.00040300,-0.000141 49,-0.00058021,-0.00452068,-0.00174121,-0.00311839,-0.00002922,0.00007 059,0.00001756,-0.00002088,-0.00003573,0.00007571,-0.00016950,-0.00030 479,-0.00022578,-0.00021068,0.00015334,-0.00034832,0.35128573,-0.00036 629,0.00039975,0.00035643,0.00087031,-0.00339173,0.00054082,0.00067122 ,0.00010229,0.00008629,0.03148247,-0.00373376,-0.00468433,-0.01246123, -0.03878991,0.00325534,0.00039973,-0.00014864,-0.00050019,0.00060228,- 0.00019134,-0.00071970,-0.00275483,-0.00039719,-0.00145797,-0.00005097 ,0.00004869,0.00005875,-0.00002436,0.00001432,0.00008444,-0.00015588,- 0.00023497,-0.00014783,0.00000397,0.00005197,0.00010251,0.00452394,0.0 4939368,-0.00063931,0.00158488,0.00135691,-0.00127038,-0.00220602,0.00 555101,0.00034730,0.00003641,-0.00016297,0.00744772,-0.00150254,0.0030 3380,0.04614624,0.00390980,-0.04236805,-0.00030462,-0.00005853,-0.0022 4724,0.00223670,-0.00102048,-0.00282302,-0.00966564,-0.00224995,-0.003 49089,-0.00016674,0.00010510,0.00026067,-0.00017615,0.00008685,0.00029 535,-0.00021695,-0.00015619,-0.00014908,-0.00038115,0.00010031,-0.0002 5400,-0.05600135,-0.00317857,0.03892305,-0.00162792,0.00426318,0.00167 421,-0.00443307,-0.00170238,-0.00090003,0.00007075,-0.00007255,0.00017 942,0.01234121,0.01125378,-0.00476301,-0.06951542,-0.07321090,0.040666 25,-0.00084645,0.00134636,0.00180368,0.00306738,-0.00088163,-0.0029406 1,-0.00299624,-0.00061668,-0.00626284,-0.00002479,0.00004781,0.0003120 6,0.00000058,0.00013319,0.00033709,0.00023292,0.00024322,0.00050476,-0 .00000328,0.00002734,0.00019993,-0.01481593,-0.02277635,0.01251299,0.0 8121242,0.00067628,0.00237223,0.00195168,-0.00309564,-0.00200547,-0.00 073821,-0.00007259,-0.00001146,-0.00034980,0.00170184,-0.03894750,0.00 948469,-0.07797736,-0.23181728,0.09519013,0.00162508,-0.00156794,0.000 98577,0.00227108,-0.00056177,-0.00189991,-0.00201852,0.00027539,-0.000 28758,-0.00003135,0.00004736,0.00030307,-0.00000625,0.00011233,0.00023 787,0.00001670,0.00013396,-0.00060970,-0.00003216,-0.00005057,0.000115 90,-0.00712755,-0.00315823,0.00448331,0.08300064,0.27510397,0.00032311 ,0.00884994,0.00915783,-0.01262114,-0.00620104,-0.00231641,0.00004059, -0.00001116,-0.00060481,0.01497166,-0.00944029,0.00343465,0.03847669,0 .11428916,-0.06177811,0.00060033,-0.00079888,0.00395622,0.01186541,-0. 00293695,-0.00933017,-0.01626485,-0.00162555,-0.02917186,-0.00013887,0 .00042392,0.00117528,-0.00010052,0.00037959,0.00121222,0.00034386,-0.0 0038063,-0.00109336,0.00013662,0.00017104,0.00084283,0.00598136,0.0063 1695,0.00238470,-0.04350448,-0.10865148,0.08350678,-0.07002094,0.07401 529,-0.04046977,0.01223461,-0.01139755,0.00469639,-0.00087036,-0.00135 409,-0.00176062,-0.00430839,0.00165042,0.00091580,-0.00165109,-0.00418 076,-0.00157675,0.00006895,0.00007230,-0.00018551,-0.00279852,0.000606 11,0.00603338,0.00298515,0.00084987,0.00283251,-0.00000610,-0.00002571 ,-0.00019184,0.00022496,-0.00024687,-0.00051805,-0.00000128,-0.0001296 9,-0.00032614,-0.00002609,-0.00004403,-0.00030123,0.00009988,0.0000574 6,-0.00005512,-0.00276275,0.00099787,-0.00011618,0.08177144,0.07861361 ,-0.23202730,0.09453062,-0.00167674,-0.03893105,0.00948780,-0.00161739 ,-0.00156439,0.00100111,0.00308873,-0.00200959,-0.00076541,-0.00065514 ,0.00237609,0.00195692,0.00006951,-0.00001166,-0.00035012,0.00201628,0 .00027226,-0.00030572,-0.00228888,-0.00055803,-0.00188192,0.00003322,- 0.00005067,0.00011510,-0.00002220,0.00013493,-0.00060784,0.00000826,0. 00011231,0.00023805,0.00003393,0.00004731,0.00030288,-0.00007107,-0.00 000312,0.00008272,-0.00099717,0.00007852,-0.00028923,-0.08371604,0.275 33026,-0.03825670,0.11366385,-0.06106134,-0.01505570,-0.00932903,0.003 52390,-0.00056016,-0.00078695,0.00397685,0.01262846,-0.00622932,-0.002 43233,-0.00021932,0.00888685,0.00917114,-0.00004636,-0.00001177,-0.000 60325,0.01603288,-0.00164819,-0.02936745,-0.01197251,-0.00292496,-0.00 925309,-0.00012872,0.00017068,0.00084357,-0.00035683,-0.00037635,-0.00 108515,0.00011096,0.00038038,0.00121302,0.00014968,0.00042453,0.001177 47,-0.00000840,-0.00009616,-0.00015889,0.00012802,-0.00029799,-0.00121 537,0.04337636,-0.10795007,0.08272608,-0.30777094,0.00748292,-0.046352 85,-0.02450207,-0.00981187,-0.00416690,0.00009088,-0.00036527,0.000478 47,-0.00044081,-0.00130643,-0.00152470,-0.00007751,-0.00029136,-0.0002 8378,-0.00019906,0.00000695,0.00005496,-0.00440631,0.00172699,0.003126 52,0.00038830,0.00013201,0.00055205,-0.00020409,-0.00015236,0.00034650 ,-0.00016544,0.00030389,0.00022642,-0.00001983,0.00003651,-0.00007289, -0.00002801,-0.00006963,-0.00001510,-0.00005392,-0.00002191,0.00018598 ,0.00010044,0.00007169,0.00000613,-0.01493963,0.00718134,-0.00582136,0 .35222824,0.01281789,-0.03881444,0.00320361,-0.03149614,-0.00368372,-0 .00440653,-0.00040438,-0.00014771,-0.00049689,-0.00086904,-0.00338915, 0.00054895,0.00036995,0.00039980,0.00035361,-0.00067005,0.00010309,0.0 0009190,0.00274645,-0.00040251,-0.00148576,-0.00060906,-0.00019027,-0. 00071508,-0.00000300,0.00005189,0.00010220,0.00015498,-0.00023608,-0.0 0015019,0.00002504,0.00001423,0.00008427,0.00005163,0.00004872,0.00005 839,0.00002192,0.00003826,-0.00001702,-0.00005842,-0.00000320,-0.00009 572,0.02284596,-0.00319550,0.00612416,-0.00492327,0.04940665,-0.043821 12,0.00390421,-0.04155741,-0.00721806,-0.00141203,0.00313309,0.0002844 9,-0.00005556,-0.00225398,0.00132195,-0.00219911,0.00555323,0.00065404 ,0.00158907,0.00135532,-0.00034728,0.00003676,-0.00016057,0.00967622,- 0.00227880,-0.00360550,-0.00226800,-0.00101808,-0.00281079,0.00037959, 0.00010113,-0.00025824,0.00021756,-0.00015976,-0.00015297,0.00017880,0 .00008625,0.00029466,0.00016957,0.00010556,0.00025979,-0.00018692,-0.0 0001667,-0.00015122,0.00005290,0.00008202,-0.00015975,-0.01235356,0.00 443487,0.00254550,0.05326028,-0.00319980,0.03796895||-0.00000103,0.000 00624,-0.00001847,-0.00002462,-0.00002121,0.00001309,0.00000008,-0.000 00265,0.00000264,0.00002878,-0.00002005,0.00001155,-0.00000200,0.00001 398,-0.00001623,0.00000016,-0.00000239,0.00000347,-0.00001027,0.000000 45,-0.00001186,0.00000503,-0.00000881,-0.00001141,-0.00000316,0.000004 57,0.00000243,-0.00000272,0.00000618,0.,0.00000389,0.00000552,-0.00000 237,0.00000436,0.00000251,0.00000931,-0.00000249,0.00000352,0.00000524 ,0.00000288,0.00000487,0.00000407,-0.00000079,0.00000455,0.00000077,0. 00000190,0.00000274,0.00000778|||@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 17:50:53 2013.